Molecule SMILES: C1C(N=CO1)(CO)CO
Rotational constants A, B, C (GHz): 2.63382, 1.32558, 1.18649
Dipole moment mu (Debye): 2.9651
Isotropic polarizability alpha (Bohr^3): 67.82
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 1107.1426
Zero-point vibrational energy (Hartree): 0.148649
Internal energy at 0 K (Hartree): -476.223906
Internal energy at 298.15 K (Hartree): -476.2154
Enthalpy at 298.15 K (Hartree): -476.214456
Free energy at 298.15 K (Hartree): -476.257307
Heat capacity at 298.15 K (cal/mol K): 31.692
Atomization energy at 0 K (kcal/mol): -1700.5437424191
Atomization energy at 298.15 K (kcal/mol): -1711.203237802
Atomization enthalpy at 298.15 K (kcal/mol): -1721.279149815
Atomization free energy at 298.15 K (kcal/mol): -1578.113598974