Molecule SMILES: CC12NC(C=C1)C2=NO
Rotational constants A, B, C (GHz): 2.62217, 1.53441, 1.22076
Dipole moment mu (Debye): 0.467
Isotropic polarizability alpha (Bohr^3): 77.04
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1063.0573
Zero-point vibrational energy (Hartree): 0.135492
Internal energy at 0 K (Hartree): -417.90703
Internal energy at 298.15 K (Hartree): -417.89891
Enthalpy at 298.15 K (Hartree): -417.897966
Free energy at 298.15 K (Hartree): -417.939401
Heat capacity at 298.15 K (cal/mol K): 31.558
Atomization energy at 0 K (kcal/mol): -1626.4487347171
Atomization energy at 298.15 K (kcal/mol): -1636.4625233391
Atomization enthalpy at 298.15 K (kcal/mol): -1645.945439347
Atomization free energy at 298.15 K (kcal/mol): -1510.261678313