Molecule SMILES: CC1CC2OC1C2(C)O
Rotational constants A, B, C (GHz): 2.51807, 1.64124, 1.34834
Dipole moment mu (Debye): 1.8318
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1066.5244
Zero-point vibrational energy (Hartree): 0.182081
Internal energy at 0 K (Hartree): -424.21304
Internal energy at 298.15 K (Hartree): -424.204289
Enthalpy at 298.15 K (Hartree): -424.203344
Free energy at 298.15 K (Hartree): -424.245551
Heat capacity at 298.15 K (cal/mol K): 34.841
Atomization energy at 0 K (kcal/mol): -1978.662633818
Atomization energy at 298.15 K (kcal/mol): -1991.8353027461
Atomization enthalpy at 298.15 K (kcal/mol): -2003.6895752651
Atomization free energy at 298.15 K (kcal/mol): -1836.181695296