Molecule SMILES: CC12CC(=O)C1CC=C2
Rotational constants A, B, C (GHz): 2.31069, 1.77172, 1.2855
Dipole moment mu (Debye): 2.7704
Isotropic polarizability alpha (Bohr^3): 80.34
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1049.8238
Zero-point vibrational energy (Hartree): 0.159173
Internal energy at 0 K (Hartree): -385.918233
Internal energy at 298.15 K (Hartree): -385.910223
Enthalpy at 298.15 K (Hartree): -385.909279
Free energy at 298.15 K (Hartree): -385.95067
Heat capacity at 298.15 K (cal/mol K): 31.557
Atomization energy at 0 K (kcal/mol): -1930.687060732
Atomization energy at 298.15 K (kcal/mol): -1942.54823585
Atomization enthalpy at 298.15 K (kcal/mol): -1953.217143868
Atomization free energy at 298.15 K (kcal/mol): -1801.786671988