Molecule SMILES: CC1CC2=C(N)N=CN12
Rotational constants A, B, C (GHz): 3.65727, 1.28167, 1.01694
Dipole moment mu (Debye): 3.5145
Isotropic polarizability alpha (Bohr^3): 80.62
HOMO energy (Hartree): -0.1774
LUMO energy (Hartree): 0.0461
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1184.1743
Zero-point vibrational energy (Hartree): 0.149909
Internal energy at 0 K (Hartree): -398.13512
Internal energy at 298.15 K (Hartree): -398.126879
Enthalpy at 298.15 K (Hartree): -398.125935
Free energy at 298.15 K (Hartree): -398.16809
Heat capacity at 298.15 K (cal/mol K): 31.157
Atomization energy at 0 K (kcal/mol): -1757.306324032
Atomization energy at 298.15 K (kcal/mol): -1768.132736809
Atomization enthalpy at 298.15 K (kcal/mol): -1778.208648822
Atomization free energy at 298.15 K (kcal/mol): -1634.7575813861