Molecule SMILES: ON=C1CCC(=O)C1O
Rotational constants A, B, C (GHz): 2.78979, 1.37998, 0.98683
Dipole moment mu (Debye): 2.4236
Isotropic polarizability alpha (Bohr^3): 68.66
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0422
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1147.3203
Zero-point vibrational energy (Hartree): 0.12298
Internal energy at 0 K (Hartree): -475.00004
Internal energy at 298.15 K (Hartree): -474.991497
Enthalpy at 298.15 K (Hartree): -474.990553
Free energy at 298.15 K (Hartree): -475.033684
Heat capacity at 298.15 K (cal/mol K): 31.632
Atomization energy at 0 K (kcal/mol): -1560.4084325391
Atomization energy at 298.15 K (kcal/mol): -1569.267604601
Atomization enthalpy at 298.15 K (kcal/mol): -1578.157524604
Atomization free energy at 298.15 K (kcal/mol): -1451.501735553