Molecule SMILES: CC12CC=CC1CC2=O
Rotational constants A, B, C (GHz): 2.33052, 1.67375, 1.46416
Dipole moment mu (Debye): 2.5763
Isotropic polarizability alpha (Bohr^3): 80.02
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1017.7858
Zero-point vibrational energy (Hartree): 0.159385
Internal energy at 0 K (Hartree): -385.918128
Internal energy at 298.15 K (Hartree): -385.910064
Enthalpy at 298.15 K (Hartree): -385.90912
Free energy at 298.15 K (Hartree): -385.950638
Heat capacity at 298.15 K (cal/mol K): 31.483
Atomization energy at 0 K (kcal/mol): -1930.6211722871
Atomization energy at 298.15 K (kcal/mol): -1942.4484619191
Atomization enthalpy at 298.15 K (kcal/mol): -1953.117369937
Atomization free energy at 298.15 K (kcal/mol): -1801.7665917001