Molecule SMILES: CN1CC11C2NC1C=C2
Rotational constants A, B, C (GHz): 3.47665, 1.44901, 1.32774
Dipole moment mu (Debye): 1.8522
Isotropic polarizability alpha (Bohr^3): 80.75
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1035.8749
Zero-point vibrational energy (Hartree): 0.160443
Internal energy at 0 K (Hartree): -381.978168
Internal energy at 298.15 K (Hartree): -381.970593
Enthalpy at 298.15 K (Hartree): -381.969648
Free energy at 298.15 K (Hartree): -382.009873
Heat capacity at 298.15 K (cal/mol K): 30.532
Atomization energy at 0 K (kcal/mol): -1807.421702808
Atomization energy at 298.15 K (kcal/mol): -1819.555216832
Atomization enthalpy at 298.15 K (kcal/mol): -1830.223497341
Atomization free energy at 298.15 K (kcal/mol): -1677.7017873101