Molecule SMILES: OC12CC1CC2=O
Rotational constants A, B, C (GHz): 3.87018, 3.10864, 2.05454
Dipole moment mu (Debye): 3.1289
Isotropic polarizability alpha (Bohr^3): 54.68
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 632.6654
Zero-point vibrational energy (Hartree): 0.100868
Internal energy at 0 K (Hartree): -344.4365
Internal energy at 298.15 K (Hartree): -344.430125
Enthalpy at 298.15 K (Hartree): -344.429181
Free energy at 298.15 K (Hartree): -344.466541
Heat capacity at 298.15 K (cal/mol K): 23.807
Atomization energy at 0 K (kcal/mol): -1300.1007565961
Atomization energy at 298.15 K (kcal/mol): -1307.654709938
Atomization enthalpy at 298.15 K (kcal/mol): -1314.766896944
Atomization free energy at 298.15 K (kcal/mol): -1214.4369929701