Molecule SMILES: CC12CC1CC(=O)C=C2
Rotational constants A, B, C (GHz): 3.45646, 1.29538, 1.08693
Dipole moment mu (Debye): 3.8305
Isotropic polarizability alpha (Bohr^3): 83.05
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0485
HOMO-LUMO gap (Hartree): 0.1852
Electronic spatial extent r2 (Bohr^2): 1151.6328
Zero-point vibrational energy (Hartree): 0.159973
Internal energy at 0 K (Hartree): -385.922789
Internal energy at 298.15 K (Hartree): -385.914705
Enthalpy at 298.15 K (Hartree): -385.913761
Free energy at 298.15 K (Hartree): -385.955242
Heat capacity at 298.15 K (cal/mol K): 31.788
Atomization energy at 0 K (kcal/mol): -1933.5459917361
Atomization energy at 298.15 K (kcal/mol): -1945.3607311881
Atomization enthalpy at 298.15 K (kcal/mol): -1956.029639206
Atomization free energy at 298.15 K (kcal/mol): -1804.6556431361