Molecule SMILES: OC1CC1C1=NOC=N1
Rotational constants A, B, C (GHz): 3.932, 1.2124, 1.0608
Dipole moment mu (Debye): 1.8687
Isotropic polarizability alpha (Bohr^3): 67.49
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1108.0625
Zero-point vibrational energy (Hartree): 0.11362
Internal energy at 0 K (Hartree): -453.926124
Internal energy at 298.15 K (Hartree): -453.918849
Enthalpy at 298.15 K (Hartree): -453.917905
Free energy at 298.15 K (Hartree): -453.958374
Heat capacity at 298.15 K (cal/mol K): 27.468
Atomization energy at 0 K (kcal/mol): -1502.0971587141
Atomization energy at 298.15 K (kcal/mol): -1510.863459444
Atomization enthalpy at 298.15 K (kcal/mol): -1519.160383442
Atomization free energy at 298.15 K (kcal/mol): -1398.949111821