Molecule SMILES: NC1=NC(CO1)C=O
Rotational constants A, B, C (GHz): 4.73068, 1.45923, 1.29111
Dipole moment mu (Debye): 2.1979
Isotropic polarizability alpha (Bohr^3): 59.25
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 927.3655
Zero-point vibrational energy (Hartree): 0.107916
Internal energy at 0 K (Hartree): -415.888696
Internal energy at 298.15 K (Hartree): -415.881288
Enthalpy at 298.15 K (Hartree): -415.880344
Free energy at 298.15 K (Hartree): -415.921047
Heat capacity at 298.15 K (cal/mol K): 26.444
Atomization energy at 0 K (kcal/mol): -1382.45880281
Atomization energy at 298.15 K (kcal/mol): -1390.25246459
Atomization enthalpy at 298.15 K (kcal/mol): -1397.957020092
Atomization free energy at 298.15 K (kcal/mol): -1288.501252731