Molecule SMILES: CCCc1ccccn1
Rotational constants A, B, C (GHz): 4.52377, 0.8784, 0.78262
Dipole moment mu (Debye): 1.6714
Isotropic polarizability alpha (Bohr^3): 89.31
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1518.7897
Zero-point vibrational energy (Hartree): 0.173018
Internal energy at 0 K (Hartree): -366.085726
Internal energy at 298.15 K (Hartree): -366.077154
Enthalpy at 298.15 K (Hartree): -366.076209
Free energy at 298.15 K (Hartree): -366.120007
Heat capacity at 298.15 K (cal/mol K): 31.862
Atomization energy at 0 K (kcal/mol): -2023.519487174
Atomization energy at 298.15 K (kcal/mol): -2035.9165549781
Atomization enthalpy at 298.15 K (kcal/mol): -2047.177831492
Atomization free energy at 298.15 K (kcal/mol): -1889.038660893