Molecule SMILES: COC1CC1(O)C1CO1
Rotational constants A, B, C (GHz): 3.11302, 1.09411, 0.98829
Dipole moment mu (Debye): 1.6541
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.2947
Electronic spatial extent r2 (Bohr^2): 1271.8619
Zero-point vibrational energy (Hartree): 0.156743
Internal energy at 0 K (Hartree): -460.101616
Internal energy at 298.15 K (Hartree): -460.0923
Enthalpy at 298.15 K (Hartree): -460.091355
Free energy at 298.15 K (Hartree): -460.135875
Heat capacity at 298.15 K (cal/mol K): 34.296
Atomization energy at 0 K (kcal/mol): -1772.4098381531
Atomization energy at 298.15 K (kcal/mol): -1783.4502314991
Atomization enthalpy at 298.15 K (kcal/mol): -1794.1185120081
Atomization free energy at 298.15 K (kcal/mol): -1644.140723463