Molecule SMILES: CCC1=C(CCC1)C#N
Rotational constants A, B, C (GHz): 1.7449, 1.63028, 0.90945
Dipole moment mu (Debye): 4.5654
Isotropic polarizability alpha (Bohr^3): 88.9
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1322.3857
Zero-point vibrational energy (Hartree): 0.171915
Internal energy at 0 K (Hartree): -366.063643
Internal energy at 298.15 K (Hartree): -366.05441
Enthalpy at 298.15 K (Hartree): -366.053466
Free energy at 298.15 K (Hartree): -366.098232
Heat capacity at 298.15 K (cal/mol K): 33.61
Atomization energy at 0 K (kcal/mol): -2009.6622059271
Atomization energy at 298.15 K (kcal/mol): -2021.6444902821
Atomization enthalpy at 298.15 K (kcal/mol): -2032.906394305
Atomization free energy at 298.15 K (kcal/mol): -1875.3746524181