Molecule SMILES: CC1CC2=NOC(=N)N12
Rotational constants A, B, C (GHz): 2.71206, 1.72298, 1.15556
Dipole moment mu (Debye): 4.5578
Isotropic polarizability alpha (Bohr^3): 72.29
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1040.2969
Zero-point vibrational energy (Hartree): 0.124976
Internal energy at 0 K (Hartree): -434.028578
Internal energy at 298.15 K (Hartree): -434.020859
Enthalpy at 298.15 K (Hartree): -434.019914
Free energy at 298.15 K (Hartree): -434.061349
Heat capacity at 298.15 K (cal/mol K): 28.964
Atomization energy at 0 K (kcal/mol): -1554.117027305
Atomization energy at 298.15 K (kcal/mol): -1563.493266783
Atomization enthalpy at 298.15 K (kcal/mol): -1572.3825592771
Atomization free energy at 298.15 K (kcal/mol): -1444.5583484681