Molecule SMILES: CC1OC2(CC2)C1C
Rotational constants A, B, C (GHz): 3.31926, 1.7433, 1.38399
Dipole moment mu (Debye): 1.6365
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 988.6198
Zero-point vibrational energy (Hartree): 0.175625
Internal energy at 0 K (Hartree): -348.981089
Internal energy at 298.15 K (Hartree): -348.972564
Enthalpy at 298.15 K (Hartree): -348.97162
Free energy at 298.15 K (Hartree): -349.014265
Heat capacity at 298.15 K (cal/mol K): 32.314
Atomization energy at 0 K (kcal/mol): -1873.63519747
Atomization energy at 298.15 K (kcal/mol): -1886.061130688
Atomization enthalpy at 298.15 K (kcal/mol): -1897.32366222
Atomization free energy at 298.15 K (kcal/mol): -1740.95469451