Molecule SMILES: CC1OC1(C)C1CCO1
Rotational constants A, B, C (GHz): 2.79352, 1.18538, 1.06041
Dipole moment mu (Debye): 3.2071
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 1265.6386
Zero-point vibrational energy (Hartree): 0.180423
Internal energy at 0 K (Hartree): -424.195066
Internal energy at 298.15 K (Hartree): -424.185379
Enthalpy at 298.15 K (Hartree): -424.184435
Free energy at 298.15 K (Hartree): -424.229965
Heat capacity at 298.15 K (cal/mol K): 35.217
Atomization energy at 0 K (kcal/mol): -1967.3837870521
Atomization energy at 298.15 K (kcal/mol): -1979.969107556
Atomization enthalpy at 298.15 K (kcal/mol): -1991.824007584
Atomization free energy at 298.15 K (kcal/mol): -1826.4013400221