Molecule SMILES: O=CCCC1(CN1)C=O
Rotational constants A, B, C (GHz): 2.75939, 0.91227, 0.75053
Dipole moment mu (Debye): 3.1353
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1488.4695
Zero-point vibrational energy (Hartree): 0.144971
Internal energy at 0 K (Hartree): -439.076121
Internal energy at 298.15 K (Hartree): -439.066562
Enthalpy at 298.15 K (Hartree): -439.065618
Free energy at 298.15 K (Hartree): -439.111947
Heat capacity at 298.15 K (cal/mol K): 33.267
Atomization energy at 0 K (kcal/mol): -1744.4831776171
Atomization energy at 298.15 K (kcal/mol): -1754.482533532
Atomization enthalpy at 298.15 K (kcal/mol): -1764.558445545
Atomization free energy at 298.15 K (kcal/mol): -1623.8307671691