Molecule SMILES: CC1(CC1)C2(COC2)O
Rotational constants A, B, C (GHz): 2.64208, 1.4453, 1.19245
Dipole moment mu (Debye): 0.6832
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 1130.0261
Zero-point vibrational energy (Hartree): 0.181055
Internal energy at 0 K (Hartree): -424.188112
Internal energy at 298.15 K (Hartree): -424.178869
Enthalpy at 298.15 K (Hartree): -424.177924
Free energy at 298.15 K (Hartree): -424.222077
Heat capacity at 298.15 K (cal/mol K): 35.573
Atomization energy at 0 K (kcal/mol): -1963.0200894661
Atomization energy at 298.15 K (kcal/mol): -1975.8840239661
Atomization enthalpy at 298.15 K (kcal/mol): -1987.7382964851
Atomization free energy at 298.15 K (kcal/mol): -1821.4515490301