Molecule SMILES: CC12CC3C(O1)C(=O)C23
Rotational constants A, B, C (GHz): 3.0864, 1.63351, 1.44788
Dipole moment mu (Debye): 3.3239
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 953.7776
Zero-point vibrational energy (Hartree): 0.136261
Internal energy at 0 K (Hartree): -421.800427
Internal energy at 298.15 K (Hartree): -421.793363
Enthalpy at 298.15 K (Hartree): -421.792419
Free energy at 298.15 K (Hartree): -421.831642
Heat capacity at 298.15 K (cal/mol K): 28.592
Atomization energy at 0 K (kcal/mol): -1720.4295026291
Atomization energy at 298.15 K (kcal/mol): -1731.1065682641
Atomization enthalpy at 298.15 K (kcal/mol): -1740.589484272
Atomization free energy at 298.15 K (kcal/mol): -1603.877235987