Molecule SMILES: CC12CC3C1C2C3=O
Rotational constants A, B, C (GHz): 4.66411, 1.78638, 1.60004
Dipole moment mu (Debye): 3.6916
Isotropic polarizability alpha (Bohr^3): 68.78
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 836.263
Zero-point vibrational energy (Hartree): 0.13066
Internal energy at 0 K (Hartree): -346.580343
Internal energy at 298.15 K (Hartree): -346.573623
Enthalpy at 298.15 K (Hartree): -346.572679
Free energy at 298.15 K (Hartree): -346.610915
Heat capacity at 298.15 K (cal/mol K): 26.465
Atomization energy at 0 K (kcal/mol): -1622.8487155841
Atomization energy at 298.15 K (kcal/mol): -1632.8530915711
Atomization enthalpy at 298.15 K (kcal/mol): -1641.743639083
Atomization free energy at 298.15 K (kcal/mol): -1515.276102732