Molecule SMILES: CCCc1ccn[nH]1
Rotational constants A, B, C (GHz): 6.49811, 1.03678, 0.96154
Dipole moment mu (Debye): 2.744
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 1244.4552
Zero-point vibrational energy (Hartree): 0.155913
Internal energy at 0 K (Hartree): -344.017194
Internal energy at 298.15 K (Hartree): -344.009184
Enthalpy at 298.15 K (Hartree): -344.008239
Free energy at 298.15 K (Hartree): -344.05066
Heat capacity at 298.15 K (cal/mol K): 28.954
Atomization energy at 0 K (kcal/mol): -1735.7589199901
Atomization energy at 298.15 K (kcal/mol): -1746.7302873461
Atomization enthalpy at 298.15 K (kcal/mol): -1756.806199359
Atomization free energy at 298.15 K (kcal/mol): -1616.2711662461