Molecule SMILES: CC1OC2CC(C2)C1O
Rotational constants A, B, C (GHz): 2.50286, 1.70618, 1.30999
Dipole moment mu (Debye): 1.4956
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 1056.653
Zero-point vibrational energy (Hartree): 0.183865
Internal energy at 0 K (Hartree): -424.213772
Internal energy at 298.15 K (Hartree): -424.205598
Enthalpy at 298.15 K (Hartree): -424.204654
Free energy at 298.15 K (Hartree): -424.245976
Heat capacity at 298.15 K (cal/mol K): 33.094
Atomization energy at 0 K (kcal/mol): -1979.1219704061
Atomization energy at 298.15 K (kcal/mol): -1992.656712027
Atomization enthalpy at 298.15 K (kcal/mol): -2004.511612055
Atomization free energy at 298.15 K (kcal/mol): -1836.448386621