Molecule SMILES: CC1(C=O)C2CC=CC12
Rotational constants A, B, C (GHz): 3.73647, 1.15745, 1.13784
Dipole moment mu (Debye): 3.2581
Isotropic polarizability alpha (Bohr^3): 82.48
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1149.6944
Zero-point vibrational energy (Hartree): 0.159118
Internal energy at 0 K (Hartree): -385.905169
Internal energy at 298.15 K (Hartree): -385.89689
Enthalpy at 298.15 K (Hartree): -385.895946
Free energy at 298.15 K (Hartree): -385.937868
Heat capacity at 298.15 K (cal/mol K): 31.838
Atomization energy at 0 K (kcal/mol): -1922.4892831561
Atomization energy at 298.15 K (kcal/mol): -1934.181658353
Atomization enthalpy at 298.15 K (kcal/mol): -1944.850566371
Atomization free energy at 298.15 K (kcal/mol): -1793.75330177