Molecule SMILES: CN=c1n(nco1)C=O
Rotational constants A, B, C (GHz): 2.86813, 1.38931, 0.94139
Dipole moment mu (Debye): 4.1964
Isotropic polarizability alpha (Bohr^3): 69.59
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 1168.3036
Zero-point vibrational energy (Hartree): 0.100501
Internal energy at 0 K (Hartree): -470.020632
Internal energy at 298.15 K (Hartree): -470.0124
Enthalpy at 298.15 K (Hartree): -470.011456
Free energy at 298.15 K (Hartree): -470.054389
Heat capacity at 298.15 K (cal/mol K): 28.186
Atomization energy at 0 K (kcal/mol): -1412.797607942
Atomization energy at 298.15 K (kcal/mol): -1420.0742023061
Atomization enthalpy at 298.15 K (kcal/mol): -1427.778130299
Atomization free energy at 298.15 K (kcal/mol): -1316.972591079