Molecule SMILES: O=CC1=CCC(C1)C#N
Rotational constants A, B, C (GHz): 3.91139, 0.94237, 0.78664
Dipole moment mu (Debye): 4.3375
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): -0.0724
HOMO-LUMO gap (Hartree): 0.1927
Electronic spatial extent r2 (Bohr^2): 1370.2608
Zero-point vibrational energy (Hartree): 0.124826
Internal energy at 0 K (Hartree): -400.793155
Internal energy at 298.15 K (Hartree): -400.784988
Enthalpy at 298.15 K (Hartree): -400.784044
Free energy at 298.15 K (Hartree): -400.826583
Heat capacity at 298.15 K (cal/mol K): 29.509
Atomization energy at 0 K (kcal/mol): -1703.9379386001
Atomization energy at 298.15 K (kcal/mol): -1713.034309064
Atomization enthalpy at 298.15 K (kcal/mol): -1721.924229067
Atomization free energy at 298.15 K (kcal/mol): -1595.4077470141