Molecule SMILES: CC12CC(COC1)C2=O
Rotational constants A, B, C (GHz): 2.32467, 1.80427, 1.41447
Dipole moment mu (Debye): 1.9923
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1004.7315
Zero-point vibrational energy (Hartree): 0.160096
Internal energy at 0 K (Hartree): -423.036205
Internal energy at 298.15 K (Hartree): -423.02818
Enthalpy at 298.15 K (Hartree): -423.027236
Free energy at 298.15 K (Hartree): -423.068441
Heat capacity at 298.15 K (cal/mol K): 31.106
Atomization energy at 0 K (kcal/mol): -1868.0396997171
Atomization energy at 298.15 K (kcal/mol): -1879.8908346911
Atomization enthalpy at 298.15 K (kcal/mol): -1890.5597427091
Atomization free energy at 298.15 K (kcal/mol): -1738.7571579921