Molecule SMILES: C1CC1C1CC2OC12
Rotational constants A, B, C (GHz): 5.06474, 1.38837, 1.24979
Dipole moment mu (Debye): 1.7095
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0892
HOMO-LUMO gap (Hartree): 0.3362
Electronic spatial extent r2 (Bohr^2): 1009.1196
Zero-point vibrational energy (Hartree): 0.154246
Internal energy at 0 K (Hartree): -347.747684
Internal energy at 298.15 K (Hartree): -347.740541
Enthalpy at 298.15 K (Hartree): -347.739597
Free energy at 298.15 K (Hartree): -347.779358
Heat capacity at 298.15 K (cal/mol K): 27.62
Atomization energy at 0 K (kcal/mol): -1727.514079239
Atomization energy at 298.15 K (kcal/mol): -1739.0301244071
Atomization enthalpy at 298.15 K (kcal/mol): -1749.106663929
Atomization free energy at 298.15 K (kcal/mol): -1607.2620195331