Molecule SMILES: CC(=O)C1CC1CC#N
Rotational constants A, B, C (GHz): 3.93671, 0.85204, 0.7867
Dipole moment mu (Debye): 5.513
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1468.4734
Zero-point vibrational energy (Hartree): 0.146135
Internal energy at 0 K (Hartree): -401.978646
Internal energy at 298.15 K (Hartree): -401.969206
Enthalpy at 298.15 K (Hartree): -401.968262
Free energy at 298.15 K (Hartree): -402.013833
Heat capacity at 298.15 K (cal/mol K): 33.537
Atomization energy at 0 K (kcal/mol): -1819.9925906051
Atomization energy at 298.15 K (kcal/mol): -1830.0672476
Atomization enthalpy at 298.15 K (kcal/mol): -1840.143159613
Atomization free energy at 298.15 K (kcal/mol): -1699.195225578