Molecule SMILES: CCC12CC(O1)C2=O
Rotational constants A, B, C (GHz): 3.07287, 1.9904, 1.55008
Dipole moment mu (Debye): 2.6324
Isotropic polarizability alpha (Bohr^3): 65.36
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 874.3364
Zero-point vibrational energy (Hartree): 0.128962
Internal energy at 0 K (Hartree): -383.691256
Internal energy at 298.15 K (Hartree): -383.683653
Enthalpy at 298.15 K (Hartree): -383.682708
Free energy at 298.15 K (Hartree): -383.723341
Heat capacity at 298.15 K (cal/mol K): 28.051
Atomization energy at 0 K (kcal/mol): -1555.7717685381
Atomization energy at 298.15 K (kcal/mol): -1565.2214265691
Atomization enthalpy at 298.15 K (kcal/mol): -1574.111346572
Atomization free energy at 298.15 K (kcal/mol): -1448.8925531311