Molecule SMILES: CCCn1cc(cn1)N
Rotational constants A, B, C (GHz): 5.07179, 0.78121, 0.72463
Dipole moment mu (Debye): 2.5981
Isotropic polarizability alpha (Bohr^3): 83.74
HOMO energy (Hartree): -0.1895
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1626.3646
Zero-point vibrational energy (Hartree): 0.172305
Internal energy at 0 K (Hartree): -399.349434
Internal energy at 298.15 K (Hartree): -399.339905
Enthalpy at 298.15 K (Hartree): -399.33896
Free energy at 298.15 K (Hartree): -399.384796
Heat capacity at 298.15 K (cal/mol K): 34.459
Atomization energy at 0 K (kcal/mol): -1891.447667944
Atomization energy at 298.15 K (kcal/mol): -1903.242954617
Atomization enthalpy at 298.15 K (kcal/mol): -1914.504231131
Atomization free energy at 298.15 K (kcal/mol): -1757.028965054