Molecule SMILES: CC1(C=O)C2CC1CC2
Rotational constants A, B, C (GHz): 2.33273, 1.81769, 1.36159
Dipole moment mu (Debye): 2.5046
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1039.6537
Zero-point vibrational energy (Hartree): 0.1835
Internal energy at 0 K (Hartree): -387.091024
Internal energy at 298.15 K (Hartree): -387.082795
Enthalpy at 298.15 K (Hartree): -387.081851
Free energy at 298.15 K (Hartree): -387.123508
Heat capacity at 298.15 K (cal/mol K): 32.578
Atomization energy at 0 K (kcal/mol): -2038.7723484371
Atomization energy at 298.15 K (kcal/mol): -2052.273204572
Atomization enthalpy at 298.15 K (kcal/mol): -2064.1281046
Atomization free energy at 298.15 K (kcal/mol): -1896.530490844