Molecule SMILES: CC1CCC2=CC=NN12
Rotational constants A, B, C (GHz): 2.84973, 1.73661, 1.13621
Dipole moment mu (Debye): 2.7986
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 1081.0672
Zero-point vibrational energy (Hartree): 0.163195
Internal energy at 0 K (Hartree): -382.115049
Internal energy at 298.15 K (Hartree): -382.107541
Enthalpy at 298.15 K (Hartree): -382.106597
Free energy at 298.15 K (Hartree): -382.147027
Heat capacity at 298.15 K (cal/mol K): 29.315
Atomization energy at 0 K (kcal/mol): -1893.3157622371
Atomization energy at 298.15 K (kcal/mol): -1905.4913193641
Atomization enthalpy at 298.15 K (kcal/mol): -1916.160227382
Atomization free energy at 298.15 K (kcal/mol): -1763.7671566961