Molecule SMILES: CC1CNC2=C1C=NO2
Rotational constants A, B, C (GHz): 3.08067, 1.56348, 1.08645
Dipole moment mu (Debye): 4.1925
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.2034
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1084.5391
Zero-point vibrational energy (Hartree): 0.138582
Internal energy at 0 K (Hartree): -417.997113
Internal energy at 298.15 K (Hartree): -417.98969
Enthalpy at 298.15 K (Hartree): -417.988746
Free energy at 298.15 K (Hartree): -418.029049
Heat capacity at 298.15 K (cal/mol K): 28.646
Atomization energy at 0 K (kcal/mol): -1682.9766279641
Atomization energy at 298.15 K (kcal/mol): -1693.4277903591
Atomization enthalpy at 298.15 K (kcal/mol): -1702.910706367
Atomization free energy at 298.15 K (kcal/mol): -1566.516605145