Molecule SMILES: CC1C(CCC1=O)C#N
Rotational constants A, B, C (GHz): 2.41089, 1.30358, 1.14428
Dipole moment mu (Debye): 3.7594
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1156.1525
Zero-point vibrational energy (Hartree): 0.147891
Internal energy at 0 K (Hartree): -402.003588
Internal energy at 298.15 K (Hartree): -401.994914
Enthalpy at 298.15 K (Hartree): -401.993969
Free energy at 298.15 K (Hartree): -402.03744
Heat capacity at 298.15 K (cal/mol K): 31.973
Atomization energy at 0 K (kcal/mol): -1835.643920083
Atomization energy at 298.15 K (kcal/mol): -1846.1992489721
Atomization enthalpy at 298.15 K (kcal/mol): -1856.274533476
Atomization free energy at 298.15 K (kcal/mol): -1714.0088305411