Molecule SMILES: C1CC1C1=CC2OC2C1
Rotational constants A, B, C (GHz): 4.46803, 1.03775, 0.967
Dipole moment mu (Debye): 2.1713
Isotropic polarizability alpha (Bohr^3): 82.36
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1266.5143
Zero-point vibrational energy (Hartree): 0.160263
Internal energy at 0 K (Hartree): -385.866454
Internal energy at 298.15 K (Hartree): -385.858785
Enthalpy at 298.15 K (Hartree): -385.857841
Free energy at 298.15 K (Hartree): -385.899025
Heat capacity at 298.15 K (cal/mol K): 30.28
Atomization energy at 0 K (kcal/mol): -1898.195272221
Atomization energy at 298.15 K (kcal/mol): -1910.2704279081
Atomization enthalpy at 298.15 K (kcal/mol): -1920.939335926
Atomization free energy at 298.15 K (kcal/mol): -1769.3789696831