Molecule SMILES: C1C2N1CC1=NOC=C21
Rotational constants A, B, C (GHz): 4.15542, 1.55334, 1.23298
Dipole moment mu (Debye): 2.6678
Isotropic polarizability alpha (Bohr^3): 70.38
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 957.7036
Zero-point vibrational energy (Hartree): 0.115762
Internal energy at 0 K (Hartree): -416.767118
Internal energy at 298.15 K (Hartree): -416.760995
Enthalpy at 298.15 K (Hartree): -416.760051
Free energy at 298.15 K (Hartree): -416.797547
Heat capacity at 298.15 K (cal/mol K): 24.801
Atomization energy at 0 K (kcal/mol): -1538.995315423
Atomization energy at 298.15 K (kcal/mol): -1548.48513403
Atomization enthalpy at 298.15 K (kcal/mol): -1556.782058028
Atomization free energy at 298.15 K (kcal/mol): -1434.960598313