Molecule SMILES: CC([NH3+])C#CCC([O-])=O
Rotational constants A, B, C (GHz): 4.18147, 0.66563, 0.58969
Dipole moment mu (Debye): 5.7403
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 1843.9335
Zero-point vibrational energy (Hartree): 0.145829
Internal energy at 0 K (Hartree): -439.089471
Internal energy at 298.15 K (Hartree): -439.079182
Enthalpy at 298.15 K (Hartree): -439.078238
Free energy at 298.15 K (Hartree): -439.126735
Heat capacity at 298.15 K (cal/mol K): 35.926
Atomization energy at 0 K (kcal/mol): -1752.8604227671
Atomization energy at 298.15 K (kcal/mol): -1762.4016971121
Atomization enthalpy at 298.15 K (kcal/mol): -1772.4776091251
Atomization free energy at 298.15 K (kcal/mol): -1633.1103702611