Molecule SMILES: CC12CC3(O)C(C13)C2=O
Rotational constants A, B, C (GHz): 2.92475, 1.54447, 1.22088
Dipole moment mu (Debye): 2.473
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1036.2
Zero-point vibrational energy (Hartree): 0.13448
Internal energy at 0 K (Hartree): -421.79859
Internal energy at 298.15 K (Hartree): -421.790517
Enthalpy at 298.15 K (Hartree): -421.789573
Free energy at 298.15 K (Hartree): -421.830746
Heat capacity at 298.15 K (cal/mol K): 31.522
Atomization energy at 0 K (kcal/mol): -1719.2767685961
Atomization energy at 298.15 K (kcal/mol): -1729.3206776501
Atomization enthalpy at 298.15 K (kcal/mol): -1738.8035936581
Atomization free energy at 298.15 K (kcal/mol): -1603.314987923