Molecule SMILES: CC1=NC2C(CO)C2O1
Rotational constants A, B, C (GHz): 2.61659, 1.45742, 1.21392
Dipole moment mu (Debye): 1.4912
Isotropic polarizability alpha (Bohr^3): 71.37
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1092.3341
Zero-point vibrational energy (Hartree): 0.147889
Internal energy at 0 K (Hartree): -439.081835
Internal energy at 298.15 K (Hartree): -439.073365
Enthalpy at 298.15 K (Hartree): -439.072421
Free energy at 298.15 K (Hartree): -439.115658
Heat capacity at 298.15 K (cal/mol K): 31.426
Atomization energy at 0 K (kcal/mol): -1748.0687640431
Atomization energy at 298.15 K (kcal/mol): -1758.7514772591
Atomization enthalpy at 298.15 K (kcal/mol): -1768.827389272
Atomization free energy at 298.15 K (kcal/mol): -1626.159453068