Molecule SMILES: CC12CC3C(=O)C1C23O
Rotational constants A, B, C (GHz): 2.62493, 1.53948, 1.33174
Dipole moment mu (Debye): 2.6042
Isotropic polarizability alpha (Bohr^3): 73.14
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 1025.1418
Zero-point vibrational energy (Hartree): 0.13473
Internal energy at 0 K (Hartree): -421.793808
Internal energy at 298.15 K (Hartree): -421.78572
Enthalpy at 298.15 K (Hartree): -421.784776
Free energy at 298.15 K (Hartree): -421.826073
Heat capacity at 298.15 K (cal/mol K): 31.364
Atomization energy at 0 K (kcal/mol): -1716.2760205581
Atomization energy at 298.15 K (kcal/mol): -1726.3105169771
Atomization enthalpy at 298.15 K (kcal/mol): -1735.7934329851
Atomization free energy at 298.15 K (kcal/mol): -1600.3826383661