Molecule SMILES: Cn1ccc2c1NCC2
Rotational constants A, B, C (GHz): 3.01043, 1.61698, 1.08129
Dipole moment mu (Debye): 1.6585
Isotropic polarizability alpha (Bohr^3): 83.66
HOMO energy (Hartree): -0.1686
LUMO energy (Hartree): 0.0531
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1120.2385
Zero-point vibrational energy (Hartree): 0.162682
Internal energy at 0 K (Hartree): -382.094915
Internal energy at 298.15 K (Hartree): -382.086862
Enthalpy at 298.15 K (Hartree): -382.085918
Free energy at 298.15 K (Hartree): -382.127553
Heat capacity at 298.15 K (cal/mol K): 30.655
Atomization energy at 0 K (kcal/mol): -1880.681496031
Atomization energy at 298.15 K (kcal/mol): -1892.5150607531
Atomization enthalpy at 298.15 K (kcal/mol): -1903.183968771
Atomization free energy at 298.15 K (kcal/mol): -1751.54704643