Molecule SMILES: CC1CNC=CC1=NO
Rotational constants A, B, C (GHz): 2.67289, 1.34818, 1.0427
Dipole moment mu (Debye): 2.7493
Isotropic polarizability alpha (Bohr^3): 84.32
HOMO energy (Hartree): -0.1882
LUMO energy (Hartree): -0.009
HOMO-LUMO gap (Hartree): 0.1792
Electronic spatial extent r2 (Bohr^2): 1187.2357
Zero-point vibrational energy (Hartree): 0.160773
Internal energy at 0 K (Hartree): -419.189544
Internal energy at 298.15 K (Hartree): -419.180852
Enthalpy at 298.15 K (Hartree): -419.179908
Free energy at 298.15 K (Hartree): -419.222499
Heat capacity at 298.15 K (cal/mol K): 33.563
Atomization energy at 0 K (kcal/mol): -1803.3861924291
Atomization energy at 298.15 K (kcal/mol): -1814.8181513911
Atomization enthalpy at 298.15 K (kcal/mol): -1825.487059409
Atomization free energy at 298.15 K (kcal/mol): -1674.1946395091