Molecule SMILES: CC1(CCCC=C1)C#N
Rotational constants A, B, C (GHz): 2.41029, 1.36124, 1.26248
Dipole moment mu (Debye): 4.1097
Isotropic polarizability alpha (Bohr^3): 84.71
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 1143.9752
Zero-point vibrational energy (Hartree): 0.172335
Internal energy at 0 K (Hartree): -366.053953
Internal energy at 298.15 K (Hartree): -366.045323
Enthalpy at 298.15 K (Hartree): -366.044379
Free energy at 298.15 K (Hartree): -366.086912
Heat capacity at 298.15 K (cal/mol K): 33.398
Atomization energy at 0 K (kcal/mol): -2003.581643717
Atomization energy at 298.15 K (kcal/mol): -2015.9423159991
Atomization enthalpy at 298.15 K (kcal/mol): -2027.204220022
Atomization free energy at 298.15 K (kcal/mol): -1868.2712505381