Molecule SMILES: C1CC12C=CC3(O2)CC3
Rotational constants A, B, C (GHz): 3.93142, 1.23266, 1.10519
Dipole moment mu (Debye): 1.1629
Isotropic polarizability alpha (Bohr^3): 85.44
HOMO energy (Hartree): -0.196
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1164.9427
Zero-point vibrational energy (Hartree): 0.158588
Internal energy at 0 K (Hartree): -385.86431
Internal energy at 298.15 K (Hartree): -385.85646
Enthalpy at 298.15 K (Hartree): -385.855516
Free energy at 298.15 K (Hartree): -385.896672
Heat capacity at 298.15 K (cal/mol K): 31.741
Atomization energy at 0 K (kcal/mol): -1896.849892925
Atomization energy at 298.15 K (kcal/mol): -1908.8114694831
Atomization enthalpy at 298.15 K (kcal/mol): -1919.480377501
Atomization free energy at 298.15 K (kcal/mol): -1767.902441006