Molecule SMILES: C1C2CCC3=CN=C1N23
Rotational constants A, B, C (GHz): 2.78085, 2.39726, 1.50766
Dipole moment mu (Debye): 3.5707
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.2021
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.185
Electronic spatial extent r2 (Bohr^2): 868.1755
Zero-point vibrational energy (Hartree): 0.140252
Internal energy at 0 K (Hartree): -380.836982
Internal energy at 298.15 K (Hartree): -380.830821
Enthalpy at 298.15 K (Hartree): -380.829877
Free energy at 298.15 K (Hartree): -380.867191
Heat capacity at 298.15 K (cal/mol K): 25.669
Atomization energy at 0 K (kcal/mol): -1719.168837048
Atomization energy at 298.15 K (kcal/mol): -1730.4125433101
Atomization enthalpy at 298.15 K (kcal/mol): -1739.895459318
Atomization free energy at 298.15 K (kcal/mol): -1601.8811298581