Molecule SMILES: CC12OC3CCC1CC23
Rotational constants A, B, C (GHz): 2.65237, 1.84238, 1.63831
Dipole moment mu (Debye): 1.426
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 962.2102
Zero-point vibrational energy (Hartree): 0.185055
Internal energy at 0 K (Hartree): -387.079962
Internal energy at 298.15 K (Hartree): -387.072707
Enthalpy at 298.15 K (Hartree): -387.071763
Free energy at 298.15 K (Hartree): -387.11098
Heat capacity at 298.15 K (cal/mol K): 30.696
Atomization energy at 0 K (kcal/mol): -2031.8308438791
Atomization energy at 298.15 K (kcal/mol): -2045.94289378
Atomization enthalpy at 298.15 K (kcal/mol): -2057.797793808
Atomization free energy at 298.15 K (kcal/mol): -1888.669058092