Molecule SMILES: CC(=NO)c1cnc[nH]1
Rotational constants A, B, C (GHz): 4.3451, 1.02729, 0.8352
Dipole moment mu (Debye): 3.7004
Isotropic polarizability alpha (Bohr^3): 79.0
HOMO energy (Hartree): -0.2072
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.1829
Electronic spatial extent r2 (Bohr^2): 1303.7628
Zero-point vibrational energy (Hartree): 0.124968
Internal energy at 0 K (Hartree): -434.068077
Internal energy at 298.15 K (Hartree): -434.059539
Enthalpy at 298.15 K (Hartree): -434.058595
Free energy at 298.15 K (Hartree): -434.102079
Heat capacity at 298.15 K (cal/mol K): 30.953
Atomization energy at 0 K (kcal/mol): -1578.9030052961
Atomization energy at 298.15 K (kcal/mol): -1587.765314903
Atomization enthalpy at 298.15 K (kcal/mol): -1596.655234906
Atomization free energy at 298.15 K (kcal/mol): -1470.116790038