Molecule SMILES: CC1CCC(C=C1)C#N
Rotational constants A, B, C (GHz): 4.28381, 0.96046, 0.83274
Dipole moment mu (Debye): 4.4216
Isotropic polarizability alpha (Bohr^3): 85.67
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1397.7646
Zero-point vibrational energy (Hartree): 0.172601
Internal energy at 0 K (Hartree): -366.053361
Internal energy at 298.15 K (Hartree): -366.044739
Enthalpy at 298.15 K (Hartree): -366.043795
Free energy at 298.15 K (Hartree): -366.086697
Heat capacity at 298.15 K (cal/mol K): 32.973
Atomization energy at 0 K (kcal/mol): -2003.2101583891
Atomization energy at 298.15 K (kcal/mol): -2015.5758507431
Atomization enthalpy at 298.15 K (kcal/mol): -2026.837754766
Atomization free energy at 298.15 K (kcal/mol): -1868.1363361031