Molecule SMILES: CC1C2(C)C3OC2C13C
Rotational constants A, B, C (GHz): 2.15448, 1.93444, 1.22226
Dipole moment mu (Debye): 1.9417
Isotropic polarizability alpha (Bohr^3): 82.57
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1105.3669
Zero-point vibrational energy (Hartree): 0.180328
Internal energy at 0 K (Hartree): -387.015876
Internal energy at 298.15 K (Hartree): -387.006906
Enthalpy at 298.15 K (Hartree): -387.005961
Free energy at 298.15 K (Hartree): -387.048716
Heat capacity at 298.15 K (cal/mol K): 34.951
Atomization energy at 0 K (kcal/mol): -1991.616302105
Atomization energy at 298.15 K (kcal/mol): -2004.6521740711
Atomization enthalpy at 298.15 K (kcal/mol): -2016.50644659
Atomization free energy at 298.15 K (kcal/mol): -1849.5978377161