Molecule SMILES: NC1=NC2C(CC2=O)O1
Rotational constants A, B, C (GHz): 3.58352, 1.3492, 1.15019
Dipole moment mu (Debye): 4.1705
Isotropic polarizability alpha (Bohr^3): 67.03
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.1947
Electronic spatial extent r2 (Bohr^2): 1044.8067
Zero-point vibrational energy (Hartree): 0.113603
Internal energy at 0 K (Hartree): -453.971776
Internal energy at 298.15 K (Hartree): -453.964389
Enthalpy at 298.15 K (Hartree): -453.963444
Free energy at 298.15 K (Hartree): -454.003917
Heat capacity at 298.15 K (cal/mol K): 28.394
Atomization energy at 0 K (kcal/mol): -1530.744199582
Atomization energy at 298.15 K (kcal/mol): -1539.440219304
Atomization enthalpy at 298.15 K (kcal/mol): -1547.736515793
Atomization free energy at 298.15 K (kcal/mol): -1427.527754208