Molecule SMILES: OC1CC1C1=NNC=N1
Rotational constants A, B, C (GHz): 3.90402, 1.21892, 1.05565
Dipole moment mu (Debye): 3.3321
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0031
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1123.994
Zero-point vibrational energy (Hartree): 0.126839
Internal energy at 0 K (Hartree): -434.074465
Internal energy at 298.15 K (Hartree): -434.067059
Enthalpy at 298.15 K (Hartree): -434.066115
Free energy at 298.15 K (Hartree): -434.106718
Heat capacity at 298.15 K (cal/mol K): 28.419
Atomization energy at 0 K (kcal/mol): -1582.911532788
Atomization energy at 298.15 K (kcal/mol): -1592.484182583
Atomization enthalpy at 298.15 K (kcal/mol): -1601.3741025861
Atomization free energy at 298.15 K (kcal/mol): -1473.0278042891