Molecule SMILES: CCCN=C1COCO1
Rotational constants A, B, C (GHz): 5.1132, 0.70569, 0.65431
Dipole moment mu (Debye): 1.255
Isotropic polarizability alpha (Bohr^3): 79.63
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1762.5094
Zero-point vibrational energy (Hartree): 0.170741
Internal energy at 0 K (Hartree): -440.296868
Internal energy at 298.15 K (Hartree): -440.287388
Enthalpy at 298.15 K (Hartree): -440.286444
Free energy at 298.15 K (Hartree): -440.333081
Heat capacity at 298.15 K (cal/mol K): 33.148
Atomization energy at 0 K (kcal/mol): -1882.6612869261
Atomization energy at 298.15 K (kcal/mol): -1894.4873215401
Atomization enthalpy at 298.15 K (kcal/mol): -1905.749225563
Atomization free energy at 298.15 K (kcal/mol): -1748.880760689