Molecule SMILES: COC1C2CC2(O)C1C
Rotational constants A, B, C (GHz): 2.99108, 1.22283, 1.0324
Dipole moment mu (Debye): 2.2144
Isotropic polarizability alpha (Bohr^3): 79.03
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 1240.2705
Zero-point vibrational energy (Hartree): 0.180632
Internal energy at 0 K (Hartree): -424.184177
Internal energy at 298.15 K (Hartree): -424.174542
Enthalpy at 298.15 K (Hartree): -424.173598
Free energy at 298.15 K (Hartree): -424.218327
Heat capacity at 298.15 K (cal/mol K): 36.144
Atomization energy at 0 K (kcal/mol): -1960.550841551
Atomization energy at 298.15 K (kcal/mol): -1973.1687925231
Atomization enthalpy at 298.15 K (kcal/mol): -1985.023692551
Atomization free energy at 298.15 K (kcal/mol): -1819.09839028