Molecule SMILES: CC1(CC=CC1=O)C#N
Rotational constants A, B, C (GHz): 2.25517, 1.58611, 1.35894
Dipole moment mu (Debye): 5.6808
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): -0.0684
HOMO-LUMO gap (Hartree): 0.1926
Electronic spatial extent r2 (Bohr^2): 1025.2523
Zero-point vibrational energy (Hartree): 0.124215
Internal energy at 0 K (Hartree): -400.801124
Internal energy at 298.15 K (Hartree): -400.792813
Enthalpy at 298.15 K (Hartree): -400.791869
Free energy at 298.15 K (Hartree): -400.834402
Heat capacity at 298.15 K (cal/mol K): 30.578
Atomization energy at 0 K (kcal/mol): -1708.9385578211
Atomization energy at 298.15 K (kcal/mol): -1717.9445669891
Atomization enthalpy at 298.15 K (kcal/mol): -1726.834486992
Atomization free energy at 298.15 K (kcal/mol): -1600.3142398851