Molecule SMILES: CCCc1cc([nH]c1)N
Rotational constants A, B, C (GHz): 4.60985, 0.74991, 0.67841
Dipole moment mu (Debye): 1.6178
Isotropic polarizability alpha (Bohr^3): 87.37
HOMO energy (Hartree): -0.1799
LUMO energy (Hartree): 0.0575
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1719.5431
Zero-point vibrational energy (Hartree): 0.183501
Internal energy at 0 K (Hartree): -383.312032
Internal energy at 298.15 K (Hartree): -383.302139
Enthalpy at 298.15 K (Hartree): -383.301195
Free energy at 298.15 K (Hartree): -383.347526
Heat capacity at 298.15 K (cal/mol K): 36.32
Atomization energy at 0 K (kcal/mol): -2016.58174767
Atomization energy at 298.15 K (kcal/mol): -2029.0378013201
Atomization enthalpy at 298.15 K (kcal/mol): -2040.892701348
Atomization free energy at 298.15 K (kcal/mol): -1875.8685020011