Molecule SMILES: CCCNc1cc[nH]n1
Rotational constants A, B, C (GHz): 6.17791, 0.6852, 0.62918
Dipole moment mu (Debye): 1.3708
Isotropic polarizability alpha (Bohr^3): 83.07
HOMO energy (Hartree): -0.189
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1789.8326
Zero-point vibrational energy (Hartree): 0.172712
Internal energy at 0 K (Hartree): -399.350093
Internal energy at 298.15 K (Hartree): -399.340777
Enthalpy at 298.15 K (Hartree): -399.339833
Free energy at 298.15 K (Hartree): -399.385253
Heat capacity at 298.15 K (cal/mol K): 33.821
Atomization energy at 0 K (kcal/mol): -1891.861196375
Atomization energy at 298.15 K (kcal/mol): -1903.790142465
Atomization enthalpy at 298.15 K (kcal/mol): -1915.052046488
Atomization free energy at 298.15 K (kcal/mol): -1757.315736667