Molecule SMILES: CC1CC1C1=CN=NN1
Rotational constants A, B, C (GHz): 3.6294, 1.1019, 1.04349
Dipole moment mu (Debye): 4.9471
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1210.6319
Zero-point vibrational energy (Hartree): 0.149522
Internal energy at 0 K (Hartree): -398.121409
Internal energy at 298.15 K (Hartree): -398.113306
Enthalpy at 298.15 K (Hartree): -398.112362
Free energy at 298.15 K (Hartree): -398.15512
Heat capacity at 298.15 K (cal/mol K): 30.188
Atomization energy at 0 K (kcal/mol): -1748.7025481331
Atomization energy at 298.15 K (kcal/mol): -1759.6155571521
Atomization enthalpy at 298.15 K (kcal/mol): -1769.691469165
Atomization free energy at 298.15 K (kcal/mol): -1626.6187896561