Molecule SMILES: CCC1=CCCC1C#N
Rotational constants A, B, C (GHz): 1.86507, 1.60369, 0.96673
Dipole moment mu (Debye): 3.9919
Isotropic polarizability alpha (Bohr^3): 85.59
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1274.5992
Zero-point vibrational energy (Hartree): 0.171779
Internal energy at 0 K (Hartree): -366.053928
Internal energy at 298.15 K (Hartree): -366.044796
Enthalpy at 298.15 K (Hartree): -366.043852
Free energy at 298.15 K (Hartree): -366.088366
Heat capacity at 298.15 K (cal/mol K): 33.524
Atomization energy at 0 K (kcal/mol): -2003.565955992
Atomization energy at 298.15 K (kcal/mol): -2015.6116187561
Atomization enthalpy at 298.15 K (kcal/mol): -2026.873522779
Atomization free energy at 298.15 K (kcal/mol): -1869.1836486241