Molecule SMILES: CCCNc1cc[nH]c1
Rotational constants A, B, C (GHz): 5.9263, 0.68065, 0.61889
Dipole moment mu (Debye): 1.3301
Isotropic polarizability alpha (Bohr^3): 86.87
HOMO energy (Hartree): -0.1696
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1828.0646
Zero-point vibrational energy (Hartree): 0.183832
Internal energy at 0 K (Hartree): -383.300429
Internal energy at 298.15 K (Hartree): -383.290892
Enthalpy at 298.15 K (Hartree): -383.289948
Free energy at 298.15 K (Hartree): -383.335418
Heat capacity at 298.15 K (cal/mol K): 35.413
Atomization energy at 0 K (kcal/mol): -2009.300760743
Atomization energy at 298.15 K (kcal/mol): -2021.980207597
Atomization enthalpy at 298.15 K (kcal/mol): -2033.835107625
Atomization free energy at 298.15 K (kcal/mol): -1868.270623029