Molecule SMILES: COC1C2CC1C2O
Rotational constants A, B, C (GHz): 3.89208, 1.54974, 1.3268
Dipole moment mu (Debye): 2.0049
Isotropic polarizability alpha (Bohr^3): 68.64
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3208
Electronic spatial extent r2 (Bohr^2): 978.6842
Zero-point vibrational energy (Hartree): 0.153678
Internal energy at 0 K (Hartree): -384.871402
Internal energy at 298.15 K (Hartree): -384.863689
Enthalpy at 298.15 K (Hartree): -384.862744
Free energy at 298.15 K (Hartree): -384.903407
Heat capacity at 298.15 K (cal/mol K): 29.267
Atomization energy at 0 K (kcal/mol): -1668.472384938
Atomization energy at 298.15 K (kcal/mol): -1679.6301224671
Atomization enthalpy at 298.15 K (kcal/mol): -1689.70603448
Atomization free energy at 298.15 K (kcal/mol): -1548.1720070391