Molecule SMILES: COC12CC(C1C)C2O
Rotational constants A, B, C (GHz): 1.95579, 1.60188, 1.20547
Dipole moment mu (Debye): 1.0781
Isotropic polarizability alpha (Bohr^3): 79
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 1171.2747
Zero-point vibrational energy (Hartree): 0.180854
Internal energy at 0 K (Hartree): -424.165906
Internal energy at 298.15 K (Hartree): -424.156236
Enthalpy at 298.15 K (Hartree): -424.155292
Free energy at 298.15 K (Hartree): -424.200435
Heat capacity at 298.15 K (cal/mol K): 35.857
Atomization energy at 0 K (kcal/mol): -1949.0856246121
Atomization energy at 298.15 K (kcal/mol): -1961.681612769
Atomization enthalpy at 298.15 K (kcal/mol): -1973.536512797
Atomization free energy at 298.15 K (kcal/mol): -1807.8709992521