Molecule SMILES: CC1(C)C2COC12
Rotational constants A, B, C (GHz): 4.79475, 2.37705, 2.09727
Dipole moment mu (Debye): 1.6459
Isotropic polarizability alpha (Bohr^3): 63.89
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 705.0097
Zero-point vibrational energy (Hartree): 0.147821
Internal energy at 0 K (Hartree): -309.677276
Internal energy at 298.15 K (Hartree): -309.670313
Enthalpy at 298.15 K (Hartree): -309.669369
Free energy at 298.15 K (Hartree): -309.707558
Heat capacity at 298.15 K (cal/mol K): 26.755
Atomization energy at 0 K (kcal/mol): -1587.180476515
Atomization energy at 298.15 K (kcal/mol): -1597.9202930501
Atomization enthalpy at 298.15 K (kcal/mol): -1607.404464076
Atomization free energy at 298.15 K (kcal/mol): -1475.1820426861