Molecule SMILES: CCCc1ccno1
Rotational constants A, B, C (GHz): 6.63293, 1.06799, 0.97978
Dipole moment mu (Debye): 3.0679
Isotropic polarizability alpha (Bohr^3): 71.05
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1209.6609
Zero-point vibrational energy (Hartree): 0.142761
Internal energy at 0 K (Hartree): -363.870733
Internal energy at 298.15 K (Hartree): -363.862941
Enthalpy at 298.15 K (Hartree): -363.861997
Free energy at 298.15 K (Hartree): -363.903779
Heat capacity at 298.15 K (cal/mol K): 27.922
Atomization energy at 0 K (kcal/mol): -1656.124262836
Atomization energy at 298.15 K (kcal/mol): -1666.34387441
Atomization enthalpy at 298.15 K (kcal/mol): -1675.827417927
Atomization free energy at 298.15 K (kcal/mol): -1543.1105194451