Molecule SMILES: C1CC(N1)C1=NOC=N1
Rotational constants A, B, C (GHz): 4.98979, 1.06472, 0.94154
Dipole moment mu (Debye): 1.5846
Isotropic polarizability alpha (Bohr^3): 69.67
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 1218.6808
Zero-point vibrational energy (Hartree): 0.126846
Internal energy at 0 K (Hartree): -434.037997
Internal energy at 298.15 K (Hartree): -434.030699
Enthalpy at 298.15 K (Hartree): -434.029755
Free energy at 298.15 K (Hartree): -434.070898
Heat capacity at 298.15 K (cal/mol K): 26.63
Atomization energy at 0 K (kcal/mol): -1560.027534576
Atomization energy at 298.15 K (kcal/mol): -1569.6679553431
Atomization enthalpy at 298.15 K (kcal/mol): -1578.5578753461
Atomization free energy at 298.15 K (kcal/mol): -1450.550431909