Molecule SMILES: CC1=CCCCC1C#N
Rotational constants A, B, C (GHz): 2.48792, 1.3994, 0.96579
Dipole moment mu (Debye): 4.1018
Isotropic polarizability alpha (Bohr^3): 85.65
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 1246.355
Zero-point vibrational energy (Hartree): 0.172485
Internal energy at 0 K (Hartree): -366.057931
Internal energy at 298.15 K (Hartree): -366.049222
Enthalpy at 298.15 K (Hartree): -366.048278
Free energy at 298.15 K (Hartree): -366.091306
Heat capacity at 298.15 K (cal/mol K): 33.132
Atomization energy at 0 K (kcal/mol): -2006.0778745191
Atomization energy at 298.15 K (kcal/mol): -2018.3889735901
Atomization enthalpy at 298.15 K (kcal/mol): -2029.650877613
Atomization free energy at 298.15 K (kcal/mol): -1871.028525084