Molecule SMILES: CC12CC1OC1(CC1)C2
Rotational constants A, B, C (GHz): 3.52763, 1.28274, 1.17053
Dipole moment mu (Debye): 1.3271
Isotropic polarizability alpha (Bohr^3): 82.28
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): 0.0927
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 1159.0274
Zero-point vibrational energy (Hartree): 0.182506
Internal energy at 0 K (Hartree): -387.071097
Internal energy at 298.15 K (Hartree): -387.062861
Enthalpy at 298.15 K (Hartree): -387.061917
Free energy at 298.15 K (Hartree): -387.103384
Heat capacity at 298.15 K (cal/mol K): 33.419
Atomization energy at 0 K (kcal/mol): -2026.2679765941
Atomization energy at 298.15 K (kcal/mol): -2039.7644401661
Atomization enthalpy at 298.15 K (kcal/mol): -2051.619340194
Atomization free energy at 298.15 K (kcal/mol): -1883.9024997281