Molecule SMILES: COC1CC2OC2C1O
Rotational constants A, B, C (GHz): 2.70819, 1.51376, 1.19817
Dipole moment mu (Debye): 2.4676
Isotropic polarizability alpha (Bohr^3): 70.67
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 1088.2735
Zero-point vibrational energy (Hartree): 0.159247
Internal energy at 0 K (Hartree): -460.137289
Internal energy at 298.15 K (Hartree): -460.128821
Enthalpy at 298.15 K (Hartree): -460.127877
Free energy at 298.15 K (Hartree): -460.170476
Heat capacity at 298.15 K (cal/mol K): 32.113
Atomization energy at 0 K (kcal/mol): -1794.7949667101
Atomization energy at 298.15 K (kcal/mol): -1806.3674876881
Atomization enthalpy at 298.15 K (kcal/mol): -1817.0363957061
Atomization free energy at 298.15 K (kcal/mol): -1665.8531623721