Molecule SMILES: COCC1(CO)CO1
Rotational constants A, B, C (GHz): 2.83385, 1.56318, 1.15093
Dipole moment mu (Debye): 2.3821
Isotropic polarizability alpha (Bohr^3): 64.62
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.3217
Electronic spatial extent r2 (Bohr^2): 1077.1499
Zero-point vibrational energy (Hartree): 0.151807
Internal energy at 0 K (Hartree): -422.032815
Internal energy at 298.15 K (Hartree): -422.023858
Enthalpy at 298.15 K (Hartree): -422.022914
Free energy at 298.15 K (Hartree): -422.066643
Heat capacity at 298.15 K (cal/mol K): 31.759
Atomization energy at 0 K (kcal/mol): -1633.0846423921
Atomization energy at 298.15 K (kcal/mol): -1643.4611312161
Atomization enthalpy at 298.15 K (kcal/mol): -1653.537670738
Atomization free energy at 298.15 K (kcal/mol): -1513.6721897281