Molecule SMILES: OCCC1CC1C=O
Rotational constants A, B, C (GHz): 4.39197, 0.9065, 0.80081
Dipole moment mu (Debye): 4.443
Isotropic polarizability alpha (Bohr^3): 70.27
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1393.0755
Zero-point vibrational energy (Hartree): 0.152184
Internal energy at 0 K (Hartree): -384.931117
Internal energy at 298.15 K (Hartree): -384.922173
Enthalpy at 298.15 K (Hartree): -384.921229
Free energy at 298.15 K (Hartree): -384.965461
Heat capacity at 298.15 K (cal/mol K): 31.462
Atomization energy at 0 K (kcal/mol): -1705.944084873
Atomization energy at 298.15 K (kcal/mol): -1716.3293588231
Atomization enthalpy at 298.15 K (kcal/mol): -1726.405898345
Atomization free energy at 298.15 K (kcal/mol): -1587.1114505251