Molecule SMILES: CC12CC1(OC2)C=O
Rotational constants A, B, C (GHz): 3.04031, 2.03727, 1.56092
Dipole moment mu (Debye): 2.7578
Isotropic polarizability alpha (Bohr^3): 66.79
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 857.5365
Zero-point vibrational energy (Hartree): 0.128659
Internal energy at 0 K (Hartree): -383.712234
Internal energy at 298.15 K (Hartree): -383.704527
Enthalpy at 298.15 K (Hartree): -383.703583
Free energy at 298.15 K (Hartree): -383.744129
Heat capacity at 298.15 K (cal/mol K): 28.37
Atomization energy at 0 K (kcal/mol): -1568.9356523401
Atomization energy at 298.15 K (kcal/mol): -1578.320049435
Atomization enthalpy at 298.15 K (kcal/mol): -1587.210596947
Atomization free energy at 298.15 K (kcal/mol): -1461.937210223