Molecule SMILES: CC1(CC=CC1)C1CO1
Rotational constants A, B, C (GHz): 2.81006, 1.29761, 1.20658
Dipole moment mu (Debye): 1.5979
Isotropic polarizability alpha (Bohr^3): 82.28
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1155.0764
Zero-point vibrational energy (Hartree): 0.182752
Internal energy at 0 K (Hartree): -387.081962
Internal energy at 298.15 K (Hartree): -387.073444
Enthalpy at 298.15 K (Hartree): -387.0725
Free energy at 298.15 K (Hartree): -387.1149
Heat capacity at 298.15 K (cal/mol K): 33.364
Atomization energy at 0 K (kcal/mol): -2033.085861879
Atomization energy at 298.15 K (kcal/mol): -2046.4053679131
Atomization enthalpy at 298.15 K (kcal/mol): -2058.260267941
Atomization free energy at 298.15 K (kcal/mol): -1891.1288933721