Molecule SMILES: COC1CCC1(C)CO
Rotational constants A, B, C (GHz): 2.7434, 1.03115, 0.9351
Dipole moment mu (Debye): 1.4075
Isotropic polarizability alpha (Bohr^3): 82.19
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 1401.0598
Zero-point vibrational energy (Hartree): 0.203617
Internal energy at 0 K (Hartree): -425.404227
Internal energy at 298.15 K (Hartree): -425.393649
Enthalpy at 298.15 K (Hartree): -425.392705
Free energy at 298.15 K (Hartree): -425.439843
Heat capacity at 298.15 K (cal/mol K): 38.701
Atomization energy at 0 K (kcal/mol): -2098.2915770871
Atomization energy at 298.15 K (kcal/mol): -2112.0948925601
Atomization enthalpy at 298.15 K (kcal/mol): -2125.135784598
Atomization free energy at 298.15 K (kcal/mol): -1944.3880922381