Molecule SMILES: O=C1C2CC1C(=O)CC2
Rotational constants A, B, C (GHz): 2.4511, 1.62996, 1.4066
Dipole moment mu (Debye): 3.4139
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 990.1113
Zero-point vibrational energy (Hartree): 0.137215
Internal energy at 0 K (Hartree): -421.862483
Internal energy at 298.15 K (Hartree): -421.855048
Enthalpy at 298.15 K (Hartree): -421.854104
Free energy at 298.15 K (Hartree): -421.89473
Heat capacity at 298.15 K (cal/mol K): 28.636
Atomization energy at 0 K (kcal/mol): -1759.3702011331
Atomization energy at 298.15 K (kcal/mol): -1769.814460929
Atomization enthalpy at 298.15 K (kcal/mol): -1779.297376937
Atomization free energy at 298.15 K (kcal/mol): -1643.4655237791