Molecule SMILES: CCCc1c(c[nH]n1)N
Rotational constants A, B, C (GHz): 3.08508, 1.02652, 0.81982
Dipole moment mu (Debye): 2.4958
Isotropic polarizability alpha (Bohr^3): 82.3
HOMO energy (Hartree): -0.1922
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1443.208
Zero-point vibrational energy (Hartree): 0.172378
Internal energy at 0 K (Hartree): -399.353847
Internal energy at 298.15 K (Hartree): -399.344284
Enthalpy at 298.15 K (Hartree): -399.34334
Free energy at 298.15 K (Hartree): -399.388678
Heat capacity at 298.15 K (cal/mol K): 35.121
Atomization energy at 0 K (kcal/mol): -1894.216865161
Atomization energy at 298.15 K (kcal/mol): -1905.9908165281
Atomization enthalpy at 298.15 K (kcal/mol): -1917.252720551
Atomization free energy at 298.15 K (kcal/mol): -1759.4649549921