Molecule SMILES: CC1N(CC=C1C)C=O
Rotational constants A, B, C (GHz): 3.13505, 1.17936, 0.92567
Dipole moment mu (Debye): 4.4282
Isotropic polarizability alpha (Bohr^3): 83.07
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1295.7558
Zero-point vibrational energy (Hartree): 0.170507
Internal energy at 0 K (Hartree): -403.197649
Internal energy at 298.15 K (Hartree): -403.188331
Enthalpy at 298.15 K (Hartree): -403.187387
Free energy at 298.15 K (Hartree): -403.23189
Heat capacity at 298.15 K (cal/mol K): 34.116
Atomization energy at 0 K (kcal/mol): -1957.0763242181
Atomization energy at 298.15 K (kcal/mol): -1969.0046427991
Atomization enthalpy at 298.15 K (kcal/mol): -1980.266546822
Atomization free energy at 298.15 K (kcal/mol): -1822.3143739051