Molecule SMILES: OC(C=O)C1CCCO1
Rotational constants A, B, C (GHz): 3.44917, 1.06455, 0.88053
Dipole moment mu (Debye): 2.8099
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1315.7952
Zero-point vibrational energy (Hartree): 0.158853
Internal energy at 0 K (Hartree): -460.177239
Internal energy at 298.15 K (Hartree): -460.168373
Enthalpy at 298.15 K (Hartree): -460.167429
Free energy at 298.15 K (Hartree): -460.211743
Heat capacity at 298.15 K (cal/mol K): 32.288
Atomization energy at 0 K (kcal/mol): -1819.8639512601
Atomization energy at 298.15 K (kcal/mol): -1831.186723656
Atomization enthalpy at 298.15 K (kcal/mol): -1841.855631674
Atomization free energy at 298.15 K (kcal/mol): -1691.748576275