Molecule SMILES: CC1CC=CC(=O)C1C
Rotational constants A, B, C (GHz): 2.28271, 1.51976, 1.115
Dipole moment mu (Debye): 3.5669
Isotropic polarizability alpha (Bohr^3): 84.78
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0464
HOMO-LUMO gap (Hartree): 0.186
Electronic spatial extent r2 (Bohr^2): 1180.7136
Zero-point vibrational energy (Hartree): 0.182985
Internal energy at 0 K (Hartree): -387.138694
Internal energy at 298.15 K (Hartree): -387.129714
Enthalpy at 298.15 K (Hartree): -387.12877
Free energy at 298.15 K (Hartree): -387.172032
Heat capacity at 298.15 K (cal/mol K): 34.508
Atomization energy at 0 K (kcal/mol): -2068.6857024671
Atomization energy at 298.15 K (kcal/mol): -2081.7152993431
Atomization enthalpy at 298.15 K (kcal/mol): -2093.570199371
Atomization free energy at 298.15 K (kcal/mol): -1926.9797375601