Molecule SMILES: CN=c1n(cno1)C=O
Rotational constants A, B, C (GHz): 2.80237, 1.39438, 0.93651
Dipole moment mu (Debye): 0.775
Isotropic polarizability alpha (Bohr^3): 69.01
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.056
HOMO-LUMO gap (Hartree): 0.1905
Electronic spatial extent r2 (Bohr^2): 1171.6095
Zero-point vibrational energy (Hartree): 0.100128
Internal energy at 0 K (Hartree): -470.006566
Internal energy at 298.15 K (Hartree): -469.998225
Enthalpy at 298.15 K (Hartree): -469.997281
Free energy at 298.15 K (Hartree): -470.040954
Heat capacity at 298.15 K (cal/mol K): 28.38
Atomization energy at 0 K (kcal/mol): -1403.971066348
Atomization energy at 298.15 K (kcal/mol): -1411.179262231
Atomization enthalpy at 298.15 K (kcal/mol): -1418.883190224
Atomization free energy at 298.15 K (kcal/mol): -1308.542007664