Molecule SMILES: C1OC2COCC1CO2
Rotational constants A, B, C (GHz): 2.23746, 2.00202, 1.77356
Dipole moment mu (Debye): 1.7716
Isotropic polarizability alpha (Bohr^3): 69.7
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 909.1011
Zero-point vibrational energy (Hartree): 0.162939
Internal energy at 0 K (Hartree): -460.157133
Internal energy at 298.15 K (Hartree): -460.150068
Enthalpy at 298.15 K (Hartree): -460.149124
Free energy at 298.15 K (Hartree): -460.188526
Heat capacity at 298.15 K (cal/mol K): 28.244
Atomization energy at 0 K (kcal/mol): -1807.2472553061
Atomization energy at 298.15 K (kcal/mol): -1819.700171411
Atomization enthalpy at 298.15 K (kcal/mol): -1830.369079429
Atomization free energy at 298.15 K (kcal/mol): -1677.1796998221