Molecule SMILES: OC1(CC=O)C2CC1C2
Rotational constants A, B, C (GHz): 3.7956, 1.09539, 0.98859
Dipole moment mu (Debye): 2.7329
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1229.214
Zero-point vibrational energy (Hartree): 0.158124
Internal energy at 0 K (Hartree): -422.976953
Internal energy at 298.15 K (Hartree): -422.968522
Enthalpy at 298.15 K (Hartree): -422.967578
Free energy at 298.15 K (Hartree): -423.010516
Heat capacity at 298.15 K (cal/mol K): 32.278
Atomization energy at 0 K (kcal/mol): -1830.858536449
Atomization energy at 298.15 K (kcal/mol): -1842.454902769
Atomization enthalpy at 298.15 K (kcal/mol): -1853.123810787
Atomization free energy at 298.15 K (kcal/mol): -1702.408699167