Molecule SMILES: CC1CC2=C(N1)ON=N2
Rotational constants A, B, C (GHz): 2.74401, 1.32867, 0.99684
Dipole moment mu (Debye): 4.938
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): -0.0564
HOMO-LUMO gap (Hartree): 0.1654
Electronic spatial extent r2 (Bohr^2): 1172.7474
Zero-point vibrational energy (Hartree): 0.124804
Internal energy at 0 K (Hartree): -434.090516
Internal energy at 298.15 K (Hartree): -434.082091
Enthalpy at 298.15 K (Hartree): -434.081146
Free energy at 298.15 K (Hartree): -434.124144
Heat capacity at 298.15 K (cal/mol K): 30.581
Atomization energy at 0 K (kcal/mol): -1592.983679747
Atomization energy at 298.15 K (kcal/mol): -1601.916897871
Atomization enthalpy at 298.15 K (kcal/mol): -1610.806190365
Atomization free energy at 298.15 K (kcal/mol): -1483.9627761231