Molecule SMILES: OC1CC1C1=NNN=C1
Rotational constants A, B, C (GHz): 3.94428, 1.14864, 1.00513
Dipole moment mu (Debye): 1.3399
Isotropic polarizability alpha (Bohr^3): 70.87
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 1163.4952
Zero-point vibrational energy (Hartree): 0.126604
Internal energy at 0 K (Hartree): -434.050507
Internal energy at 298.15 K (Hartree): -434.04286
Enthalpy at 298.15 K (Hartree): -434.041916
Free energy at 298.15 K (Hartree): -434.083167
Heat capacity at 298.15 K (cal/mol K): 28.74
Atomization energy at 0 K (kcal/mol): -1567.877672166
Atomization energy at 298.15 K (kcal/mol): -1577.299092292
Atomization enthalpy at 298.15 K (kcal/mol): -1586.189012295
Atomization free energy at 298.15 K (kcal/mol): -1458.2493398301