Molecule SMILES: CCC1(CCC1=O)C#N
Rotational constants A, B, C (GHz): 1.9204, 1.51587, 1.28715
Dipole moment mu (Debye): 4.6883
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1126.4766
Zero-point vibrational energy (Hartree): 0.146008
Internal energy at 0 K (Hartree): -401.977348
Internal energy at 298.15 K (Hartree): -401.967966
Enthalpy at 298.15 K (Hartree): -401.967022
Free energy at 298.15 K (Hartree): -402.01276
Heat capacity at 298.15 K (cal/mol K): 33.507
Atomization energy at 0 K (kcal/mol): -1819.1780839231
Atomization energy at 298.15 K (kcal/mol): -1829.2891364401
Atomization enthalpy at 298.15 K (kcal/mol): -1839.365048453
Atomization free energy at 298.15 K (kcal/mol): -1698.5219084211