Molecule SMILES: OCC1NC=NC1C=O
Rotational constants A, B, C (GHz): 2.07935, 1.65495, 1.00795
Dipole moment mu (Debye): 2.5386
Isotropic polarizability alpha (Bohr^3): 68.84
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.1968
Electronic spatial extent r2 (Bohr^2): 1143.3623
Zero-point vibrational energy (Hartree): 0.136377
Internal energy at 0 K (Hartree): -455.151972
Internal energy at 298.15 K (Hartree): -455.143392
Enthalpy at 298.15 K (Hartree): -455.142448
Free energy at 298.15 K (Hartree): -455.185742
Heat capacity at 298.15 K (cal/mol K): 31.028
Atomization energy at 0 K (kcal/mol): -1643.476191432
Atomization energy at 298.15 K (kcal/mol): -1653.2006984051
Atomization enthalpy at 298.15 K (kcal/mol): -1662.683614413
Atomization free energy at 298.15 K (kcal/mol): -1527.910996447