Molecule SMILES: CCC(=O)C1(CC1)C#N
Rotational constants A, B, C (GHz): 2.36068, 1.33299, 0.92219
Dipole moment mu (Debye): 1.6523
Isotropic polarizability alpha (Bohr^3): 77.97
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 1281.8251
Zero-point vibrational energy (Hartree): 0.145746
Internal energy at 0 K (Hartree): -401.980806
Internal energy at 298.15 K (Hartree): -401.971305
Enthalpy at 298.15 K (Hartree): -401.970361
Free energy at 298.15 K (Hartree): -402.015814
Heat capacity at 298.15 K (cal/mol K): 34.025
Atomization energy at 0 K (kcal/mol): -1821.348010045
Atomization energy at 298.15 K (kcal/mol): -1831.384388991
Atomization enthalpy at 298.15 K (kcal/mol): -1841.460301004
Atomization free energy at 298.15 K (kcal/mol): -1700.438320907