Molecule SMILES: C1=CNC(=O)C1=O
Rotational constants A, B, C (GHz): 3.8886, 3.70076, 1.89618
Dipole moment mu (Debye): 5.7018
Isotropic polarizability alpha (Bohr^3): 50.3
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0954
HOMO-LUMO gap (Hartree): 0.148
Electronic spatial extent r2 (Bohr^2): 597.8913
Zero-point vibrational energy (Hartree): 0.067637
Internal energy at 0 K (Hartree): -359.362011
Internal energy at 298.15 K (Hartree): -359.356349
Enthalpy at 298.15 K (Hartree): -359.355405
Free energy at 298.15 K (Hartree): -359.391483
Heat capacity at 298.15 K (cal/mol K): 20.461
Atomization energy at 0 K (kcal/mol): -1105.096687265
Atomization energy at 298.15 K (kcal/mol): -1110.431768783
Atomization enthalpy at 298.15 K (kcal/mol): -1115.764967774
Atomization free energy at 298.15 K (kcal/mol): -1038.824206757