Molecule SMILES: CC1(CC1)OC
Rotational constants A, B, C (GHz): 5.26363, 3.09609, 2.52678
Dipole moment mu (Debye): 1.104
Isotropic polarizability alpha (Bohr^3): 56.8
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0897
HOMO-LUMO gap (Hartree): 0.3348
Electronic spatial extent r2 (Bohr^2): 596.0747
Zero-point vibrational energy (Hartree): 0.141327
Internal energy at 0 K (Hartree): -271.611366
Internal energy at 298.15 K (Hartree): -271.604301
Enthalpy at 298.15 K (Hartree): -271.603357
Free energy at 298.15 K (Hartree): -271.641692
Heat capacity at 298.15 K (cal/mol K): 25.705
Atomization energy at 0 K (kcal/mol): -1449.669409273
Atomization energy at 298.15 K (kcal/mol): -1459.456039637
Atomization enthalpy at 298.15 K (kcal/mol): -1468.347842167
Atomization free energy at 298.15 K (kcal/mol): -1346.825704245