Molecule SMILES: NC1=NC(CC1O)C=O
Rotational constants A, B, C (GHz): 2.85378, 1.23393, 1.00031
Dipole moment mu (Debye): 3.5559
Isotropic polarizability alpha (Bohr^3): 70.58
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 1187.2962
Zero-point vibrational energy (Hartree): 0.136155
Internal energy at 0 K (Hartree): -455.170548
Internal energy at 298.15 K (Hartree): -455.161828
Enthalpy at 298.15 K (Hartree): -455.160884
Free energy at 298.15 K (Hartree): -455.204529
Heat capacity at 298.15 K (cal/mol K): 32.366
Atomization energy at 0 K (kcal/mol): -1655.132798616
Atomization energy at 298.15 K (kcal/mol): -1664.769454329
Atomization enthalpy at 298.15 K (kcal/mol): -1674.252370337
Atomization free energy at 298.15 K (kcal/mol): -1539.70000803