Molecule SMILES: CCCc1cc(c[nH]1)N
Rotational constants A, B, C (GHz): 5.06165, 0.7364, 0.6819
Dipole moment mu (Debye): 1.693
Isotropic polarizability alpha (Bohr^3): 88.07
HOMO energy (Hartree): -0.1688
LUMO energy (Hartree): 0.054
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1722.0153
Zero-point vibrational energy (Hartree): 0.183365
Internal energy at 0 K (Hartree): -383.310932
Internal energy at 298.15 K (Hartree): -383.300989
Enthalpy at 298.15 K (Hartree): -383.300045
Free energy at 298.15 K (Hartree): -383.346484
Heat capacity at 298.15 K (cal/mol K): 36.677
Atomization energy at 0 K (kcal/mol): -2015.89148777
Atomization energy at 298.15 K (kcal/mol): -2028.3161659701
Atomization enthalpy at 298.15 K (kcal/mol): -2040.171065998
Atomization free energy at 298.15 K (kcal/mol): -1875.2146376231