Molecule SMILES: CC1C2C3CC1OCC23
Rotational constants A, B, C (GHz): 2.67886, 1.75214, 1.56168
Dipole moment mu (Debye): 1.4995
Isotropic polarizability alpha (Bohr^3): 80.37
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 984.7949
Zero-point vibrational energy (Hartree): 0.185998
Internal energy at 0 K (Hartree): -387.102478
Internal energy at 298.15 K (Hartree): -387.095129
Enthalpy at 298.15 K (Hartree): -387.094184
Free energy at 298.15 K (Hartree): -387.133904
Heat capacity at 298.15 K (cal/mol K): 30.286
Atomization energy at 0 K (kcal/mol): -2045.9598365231
Atomization energy at 298.15 K (kcal/mol): -2060.0129005781
Atomization enthalpy at 298.15 K (kcal/mol): -2071.867173097
Atomization free energy at 298.15 K (kcal/mol): -1903.054074408