Molecule SMILES: CC1C2CCC3OC1C23
Rotational constants A, B, C (GHz): 2.48556, 1.88563, 1.56754
Dipole moment mu (Debye): 1.652
Isotropic polarizability alpha (Bohr^3): 80.34
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 977.8674
Zero-point vibrational energy (Hartree): 0.18525
Internal energy at 0 K (Hartree): -387.079324
Internal energy at 298.15 K (Hartree): -387.071897
Enthalpy at 298.15 K (Hartree): -387.070953
Free energy at 298.15 K (Hartree): -387.111148
Heat capacity at 298.15 K (cal/mol K): 30.213
Atomization energy at 0 K (kcal/mol): -2031.4304931371
Atomization energy at 298.15 K (kcal/mol): -2045.4346114901
Atomization enthalpy at 298.15 K (kcal/mol): -2057.289511518
Atomization free energy at 298.15 K (kcal/mol): -1888.7744796041