Molecule SMILES: Cn1cc2c(c1)NCC2
Rotational constants A, B, C (GHz): 4.62809, 1.19174, 0.97279
Dipole moment mu (Debye): 1.5015
Isotropic polarizability alpha (Bohr^3): 85.39
HOMO energy (Hartree): -0.1682
LUMO energy (Hartree): 0.0471
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1228.5949
Zero-point vibrational energy (Hartree): 0.162698
Internal energy at 0 K (Hartree): -382.09698
Internal energy at 298.15 K (Hartree): -382.08901
Enthalpy at 298.15 K (Hartree): -382.088066
Free energy at 298.15 K (Hartree): -382.129413
Heat capacity at 298.15 K (cal/mol K): 30.774
Atomization energy at 0 K (kcal/mol): -1881.977302116
Atomization energy at 298.15 K (kcal/mol): -1893.862950085
Atomization enthalpy at 298.15 K (kcal/mol): -1904.531858103
Atomization free energy at 298.15 K (kcal/mol): -1752.71421317