Molecule SMILES: CC1(C)CC2OC3C2C13
Rotational constants A, B, C (GHz): 2.90001, 1.57055, 1.53119
Dipole moment mu (Debye): 1.629
Isotropic polarizability alpha (Bohr^3): 80.15
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 1008.5423
Zero-point vibrational energy (Hartree): 0.183209
Internal energy at 0 K (Hartree): -387.064063
Internal energy at 298.15 K (Hartree): -387.056263
Enthalpy at 298.15 K (Hartree): -387.055319
Free energy at 298.15 K (Hartree): -387.095659
Heat capacity at 298.15 K (cal/mol K): 32.379
Atomization energy at 0 K (kcal/mol): -2021.854078288
Atomization energy at 298.15 K (kcal/mol): -2035.6241357841
Atomization enthalpy at 298.15 K (kcal/mol): -2047.479035812
Atomization free energy at 298.15 K (kcal/mol): -1879.0549927031