Molecule SMILES: COC1C2CC1(C)C2O
Rotational constants A, B, C (GHz): 2.37946, 1.30851, 1.16295
Dipole moment mu (Debye): 1.7643
Isotropic polarizability alpha (Bohr^3): 79.92
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 1211.3517
Zero-point vibrational energy (Hartree): 0.181039
Internal energy at 0 K (Hartree): -424.168769
Internal energy at 298.15 K (Hartree): -424.159317
Enthalpy at 298.15 K (Hartree): -424.158373
Free energy at 298.15 K (Hartree): -424.202763
Heat capacity at 298.15 K (cal/mol K): 35.579
Atomization energy at 0 K (kcal/mol): -1950.8821828791
Atomization energy at 298.15 K (kcal/mol): -1963.6149679981
Atomization enthalpy at 298.15 K (kcal/mol): -1975.469868026
Atomization free energy at 298.15 K (kcal/mol): -1809.3318402041