Molecule SMILES: CCOC1COC1CO
Rotational constants A, B, C (GHz): 2.94746, 0.90202, 0.74841
Dipole moment mu (Debye): 3.5082
Isotropic polarizability alpha (Bohr^3): 75.73
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0606
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 1569.8683
Zero-point vibrational energy (Hartree): 0.180915
Internal energy at 0 K (Hartree): -461.329021
Internal energy at 298.15 K (Hartree): -461.318962
Enthalpy at 298.15 K (Hartree): -461.318018
Free energy at 298.15 K (Hartree): -461.365184
Heat capacity at 298.15 K (cal/mol K): 35.52
Atomization energy at 0 K (kcal/mol): -1914.7659023841
Atomization energy at 298.15 K (kcal/mol): -1927.1171620311
Atomization enthalpy at 298.15 K (kcal/mol): -1938.972062059
Atomization free energy at 298.15 K (kcal/mol): -1774.3206030581