Molecule SMILES: CC1(CC=O)CC1C#N
Rotational constants A, B, C (GHz): 4.52143, 0.81001, 0.7693
Dipole moment mu (Debye): 2.9565
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1461.5953
Zero-point vibrational energy (Hartree): 0.145188
Internal energy at 0 K (Hartree): -401.96524
Internal energy at 298.15 K (Hartree): -401.955655
Enthalpy at 298.15 K (Hartree): -401.954711
Free energy at 298.15 K (Hartree): -402.000396
Heat capacity at 298.15 K (cal/mol K): 34.027
Atomization energy at 0 K (kcal/mol): -1811.5802049511
Atomization energy at 298.15 K (kcal/mol): -1821.563873141
Atomization enthalpy at 298.15 K (kcal/mol): -1831.639785154
Atomization free energy at 298.15 K (kcal/mol): -1690.7633871451