Molecule SMILES: c1c(c(on1)C2CC2)N
Rotational constants A, B, C (GHz): 2.98831, 1.33304, 0.99554
Dipole moment mu (Debye): 3.8012
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2022
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2005
Electronic spatial extent r2 (Bohr^2): 1185.6912
Zero-point vibrational energy (Hartree): 0.136963
Internal energy at 0 K (Hartree): -417.984054
Internal energy at 298.15 K (Hartree): -417.975701
Enthalpy at 298.15 K (Hartree): -417.974757
Free energy at 298.15 K (Hartree): -418.018362
Heat capacity at 298.15 K (cal/mol K): 30.621
Atomization energy at 0 K (kcal/mol): -1674.781987933
Atomization energy at 298.15 K (kcal/mol): -1684.649566958
Atomization enthalpy at 298.15 K (kcal/mol): -1694.132482966
Atomization free energy at 298.15 K (kcal/mol): -1559.810416462