Molecule SMILES: CC1CC=C(C#N)C1=O
Rotational constants A, B, C (GHz): 3.21113, 1.2438, 0.94107
Dipole moment mu (Debye): 6.2921
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): -0.0785
HOMO-LUMO gap (Hartree): 0.1835
Electronic spatial extent r2 (Bohr^2): 1211.0138
Zero-point vibrational energy (Hartree): 0.124422
Internal energy at 0 K (Hartree): -400.808119
Internal energy at 298.15 K (Hartree): -400.799761
Enthalpy at 298.15 K (Hartree): -400.798817
Free energy at 298.15 K (Hartree): -400.84165
Heat capacity at 298.15 K (cal/mol K): 30.326
Atomization energy at 0 K (kcal/mol): -1713.327983276
Atomization energy at 298.15 K (kcal/mol): -1722.3044995211
Atomization enthalpy at 298.15 K (kcal/mol): -1731.194419524
Atomization free energy at 298.15 K (kcal/mol): -1604.8624251171