Molecule SMILES: CCCc1cc([nH]n1)N
Rotational constants A, B, C (GHz): 4.87367, 0.76214, 0.69411
Dipole moment mu (Debye): 3.1409
Isotropic polarizability alpha (Bohr^3): 83.3
HOMO energy (Hartree): -0.2025
LUMO energy (Hartree): 0.0418
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 1673.7205
Zero-point vibrational energy (Hartree): 0.172244
Internal energy at 0 K (Hartree): -399.358992
Internal energy at 298.15 K (Hartree): -399.34934
Enthalpy at 298.15 K (Hartree): -399.348395
Free energy at 298.15 K (Hartree): -399.39431
Heat capacity at 298.15 K (cal/mol K): 35.13
Atomization energy at 0 K (kcal/mol): -1897.445398966
Atomization energy at 298.15 K (kcal/mol): -1909.163502032
Atomization enthalpy at 298.15 K (kcal/mol): -1920.424778546
Atomization free energy at 298.15 K (kcal/mol): -1762.9990856801