Molecule SMILES: CC[NH2+]CC#CC([O-])=O
Rotational constants A, B, C (GHz): 3.46933, 0.60165, 0.5379
Dipole moment mu (Debye): 5.5499
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 2026.523
Zero-point vibrational energy (Hartree): 0.145858
Internal energy at 0 K (Hartree): -439.075034
Internal energy at 298.15 K (Hartree): -439.064734
Enthalpy at 298.15 K (Hartree): -439.06379
Free energy at 298.15 K (Hartree): -439.113008
Heat capacity at 298.15 K (cal/mol K): 35.123
Atomization energy at 0 K (kcal/mol): -1743.8010753341
Atomization energy at 298.15 K (kcal/mol): -1753.3354470801
Atomization enthalpy at 298.15 K (kcal/mol): -1763.411359093
Atomization free energy at 298.15 K (kcal/mol): -1624.4965542181