Molecule SMILES: CN=c1c(=O)onc[nH]1
Rotational constants A, B, C (GHz): 3.22438, 1.49766, 1.02915
Dipole moment mu (Debye): 4.2646
Isotropic polarizability alpha (Bohr^3): 70.08
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0625
HOMO-LUMO gap (Hartree): 0.185
Electronic spatial extent r2 (Bohr^2): 1079.9653
Zero-point vibrational energy (Hartree): 0.100587
Internal energy at 0 K (Hartree): -469.998962
Internal energy at 298.15 K (Hartree): -469.990832
Enthalpy at 298.15 K (Hartree): -469.989888
Free energy at 298.15 K (Hartree): -470.032596
Heat capacity at 298.15 K (cal/mol K): 28.83
Atomization energy at 0 K (kcal/mol): -1399.199487912
Atomization energy at 298.15 K (kcal/mol): -1406.540088194
Atomization enthalpy at 298.15 K (kcal/mol): -1414.244016187
Atomization free energy at 298.15 K (kcal/mol): -1303.297287442