Molecule SMILES: CCCc1cc[nH]c1N
Rotational constants A, B, C (GHz): 3.02855, 0.9752, 0.78325
Dipole moment mu (Debye): 1.0626
Isotropic polarizability alpha (Bohr^3): 86.1
HOMO energy (Hartree): -0.1909
LUMO energy (Hartree): 0.0549
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1515.1976
Zero-point vibrational energy (Hartree): 0.183486
Internal energy at 0 K (Hartree): -383.311944
Internal energy at 298.15 K (Hartree): -383.302004
Enthalpy at 298.15 K (Hartree): -383.30106
Free energy at 298.15 K (Hartree): -383.347967
Heat capacity at 298.15 K (cal/mol K): 36.165
Atomization energy at 0 K (kcal/mol): -2016.526526878
Atomization energy at 298.15 K (kcal/mol): -2028.9530876051
Atomization enthalpy at 298.15 K (kcal/mol): -2040.807987633
Atomization free energy at 298.15 K (kcal/mol): -1876.1452334701