Molecule SMILES: OC1CC2C3C1CC23O
Rotational constants A, B, C (GHz): 3.78227, 1.3122, 1.21195
Dipole moment mu (Debye): 1.5419
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3225
Electronic spatial extent r2 (Bohr^2): 1065.0947
Zero-point vibrational energy (Hartree): 0.1603
Internal energy at 0 K (Hartree): -423.001383
Internal energy at 298.15 K (Hartree): -422.993648
Enthalpy at 298.15 K (Hartree): -422.992704
Free energy at 298.15 K (Hartree): -423.033114
Heat capacity at 298.15 K (cal/mol K): 31.587
Atomization energy at 0 K (kcal/mol): -1846.188581319
Atomization energy at 298.15 K (kcal/mol): -1858.221693903
Atomization enthalpy at 298.15 K (kcal/mol): -1868.890601921
Atomization free energy at 298.15 K (kcal/mol): -1716.589147549