Molecule SMILES: COC1CC(O)C1O
Rotational constants A, B, C (GHz): 4.2572, 1.4179, 1.21426
Dipole moment mu (Debye): 3.1758
Isotropic polarizability alpha (Bohr^3): 63.96
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0575
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1021.6849
Zero-point vibrational energy (Hartree): 0.153056
Internal energy at 0 K (Hartree): -422.048628
Internal energy at 298.15 K (Hartree): -422.0403
Enthalpy at 298.15 K (Hartree): -422.039355
Free energy at 298.15 K (Hartree): -422.081458
Heat capacity at 298.15 K (cal/mol K): 31.05
Atomization energy at 0 K (kcal/mol): -1643.0074422091
Atomization energy at 298.15 K (kcal/mol): -1653.7786341941
Atomization enthalpy at 298.15 K (kcal/mol): -1663.854546207
Atomization free energy at 298.15 K (kcal/mol): -1522.9687355631