Molecule SMILES: CC12CC3C(C1=O)C23O
Rotational constants A, B, C (GHz): 2.22423, 1.72738, 1.5601
Dipole moment mu (Debye): 2.2339
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 970.3268
Zero-point vibrational energy (Hartree): 0.134565
Internal energy at 0 K (Hartree): -421.794304
Internal energy at 298.15 K (Hartree): -421.786083
Enthalpy at 298.15 K (Hartree): -421.785139
Free energy at 298.15 K (Hartree): -421.826795
Heat capacity at 298.15 K (cal/mol K): 31.489
Atomization energy at 0 K (kcal/mol): -1716.5872650221
Atomization energy at 298.15 K (kcal/mol): -1726.5383027441
Atomization enthalpy at 298.15 K (kcal/mol): -1736.0212187521
Atomization free energy at 298.15 K (kcal/mol): -1600.8356998641