Molecule SMILES: C[NH2+]CC#CCC([O-])=O
Rotational constants A, B, C (GHz): 2.08621, 0.5979, 0.47691
Dipole moment mu (Debye): 1.4788
Isotropic polarizability alpha (Bohr^3): 85.23
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0525
HOMO-LUMO gap (Hartree): 0.1889
Electronic spatial extent r2 (Bohr^2): 2193.9689
Zero-point vibrational energy (Hartree): 0.138219
Internal energy at 0 K (Hartree): -439.082899
Internal energy at 298.15 K (Hartree): -439.068832
Enthalpy at 298.15 K (Hartree): -439.067888
Free energy at 298.15 K (Hartree): -439.129489
Heat capacity at 298.15 K (cal/mol K): 41.963
Atomization energy at 0 K (kcal/mol): -1748.7364336191
Atomization energy at 298.15 K (kcal/mol): -1755.9069789621
Atomization enthalpy at 298.15 K (kcal/mol): -1765.982890975
Atomization free energy at 298.15 K (kcal/mol): -1634.8385300471