Molecule SMILES: OC1C2COC12C1CO1
Rotational constants A, B, C (GHz): 3.00525, 1.33549, 1.17404
Dipole moment mu (Debye): 1.519
Isotropic polarizability alpha (Bohr^3): 68.21
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0442
HOMO-LUMO gap (Hartree): 0.2843
Electronic spatial extent r2 (Bohr^2): 1089.6437
Zero-point vibrational energy (Hartree): 0.135208
Internal energy at 0 K (Hartree): -458.88114
Internal energy at 298.15 K (Hartree): -458.873169
Enthalpy at 298.15 K (Hartree): -458.872225
Free energy at 298.15 K (Hartree): -458.913995
Heat capacity at 298.15 K (cal/mol K): 30.092
Atomization energy at 0 K (kcal/mol): -1634.4017837831
Atomization energy at 298.15 K (kcal/mol): -1644.5090712461
Atomization enthalpy at 298.15 K (kcal/mol): -1653.9919872541
Atomization free energy at 298.15 K (kcal/mol): -1518.622608229