Molecule SMILES: CCCn1cc(nc1)N
Rotational constants A, B, C (GHz): 4.90437, 0.78604, 0.7168
Dipole moment mu (Debye): 3.2836
Isotropic polarizability alpha (Bohr^3): 83.19
HOMO energy (Hartree): -0.1806
LUMO energy (Hartree): 0.0398
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1628.4068
Zero-point vibrational energy (Hartree): 0.172508
Internal energy at 0 K (Hartree): -399.371079
Internal energy at 298.15 K (Hartree): -399.361668
Enthalpy at 298.15 K (Hartree): -399.360724
Free energy at 298.15 K (Hartree): -399.406003
Heat capacity at 298.15 K (cal/mol K): 34.46
Atomization energy at 0 K (kcal/mol): -1905.030100249
Atomization energy at 298.15 K (kcal/mol): -1916.899432984
Atomization enthalpy at 298.15 K (kcal/mol): -1928.161337007
Atomization free energy at 298.15 K (kcal/mol): -1770.336548417