Molecule SMILES: CC1C2C3OC3C(C)C12
Rotational constants A, B, C (GHz): 2.12194, 1.83964, 1.51023
Dipole moment mu (Debye): 1.7828
Isotropic polarizability alpha (Bohr^3): 80.91
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 1030.8238
Zero-point vibrational energy (Hartree): 0.18345
Internal energy at 0 K (Hartree): -387.065812
Internal energy at 298.15 K (Hartree): -387.057555
Enthalpy at 298.15 K (Hartree): -387.056611
Free energy at 298.15 K (Hartree): -387.098134
Heat capacity at 298.15 K (cal/mol K): 32.832
Atomization energy at 0 K (kcal/mol): -2022.951591529
Atomization energy at 298.15 K (kcal/mol): -2036.434877412
Atomization enthalpy at 298.15 K (kcal/mol): -2048.28977744
Atomization free energy at 298.15 K (kcal/mol): -1880.6080774781