Molecule SMILES: CC12C3CC1COC2C3
Rotational constants A, B, C (GHz): 2.15666, 1.86556, 1.79946
Dipole moment mu (Debye): 1.6649
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 971.385
Zero-point vibrational energy (Hartree): 0.184369
Internal energy at 0 K (Hartree): -387.079213
Internal energy at 298.15 K (Hartree): -387.071555
Enthalpy at 298.15 K (Hartree): -387.070611
Free energy at 298.15 K (Hartree): -387.111001
Heat capacity at 298.15 K (cal/mol K): 31.005
Atomization energy at 0 K (kcal/mol): -2031.360839638
Atomization energy at 298.15 K (kcal/mol): -2045.2200034121
Atomization enthalpy at 298.15 K (kcal/mol): -2057.07490344
Atomization free energy at 298.15 K (kcal/mol): -1888.6822357811