Molecule SMILES: CC1C2C3(C)OC1C23C
Rotational constants A, B, C (GHz): 2.45898, 1.59071, 1.27177
Dipole moment mu (Debye): 1.7786
Isotropic polarizability alpha (Bohr^3): 82.86
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0899
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 1125.1002
Zero-point vibrational energy (Hartree): 0.180963
Internal energy at 0 K (Hartree): -387.044368
Internal energy at 298.15 K (Hartree): -387.035337
Enthalpy at 298.15 K (Hartree): -387.034393
Free energy at 298.15 K (Hartree): -387.077445
Heat capacity at 298.15 K (cal/mol K): 34.807
Atomization energy at 0 K (kcal/mol): -2009.4952885331
Atomization energy at 298.15 K (kcal/mol): -2022.4928824501
Atomization enthalpy at 298.15 K (kcal/mol): -2034.347782478
Atomization free energy at 298.15 K (kcal/mol): -1867.6255437771