Molecule SMILES: C1CNC=CC1=NO
Rotational constants A, B, C (GHz): 4.60998, 1.51082, 1.18087
Dipole moment mu (Debye): 2.8095
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.1886
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.1798
Electronic spatial extent r2 (Bohr^2): 981.4502
Zero-point vibrational energy (Hartree): 0.132846
Internal energy at 0 K (Hartree): -379.899988
Internal energy at 298.15 K (Hartree): -379.892766
Enthalpy at 298.15 K (Hartree): -379.891822
Free energy at 298.15 K (Hartree): -379.931208
Heat capacity at 298.15 K (cal/mol K): 27.957
Atomization energy at 0 K (kcal/mol): -1525.877867287
Atomization energy at 298.15 K (kcal/mol): -1535.565978738
Atomization enthalpy at 298.15 K (kcal/mol): -1544.45652625
Atomization free energy at 298.15 K (kcal/mol): -1418.095666429