Molecule SMILES: CC(C=O)(C#N)C1CC1
Rotational constants A, B, C (GHz): 2.03296, 1.48185, 1.18928
Dipole moment mu (Debye): 2.7365
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.2777
LUMO energy (Hartree): -0.0552
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1137.2131
Zero-point vibrational energy (Hartree): 0.145305
Internal energy at 0 K (Hartree): -401.955067
Internal energy at 298.15 K (Hartree): -401.9455
Enthalpy at 298.15 K (Hartree): -401.944556
Free energy at 298.15 K (Hartree): -401.989786
Heat capacity at 298.15 K (cal/mol K): 34.301
Atomization energy at 0 K (kcal/mol): -1805.196555894
Atomization energy at 298.15 K (kcal/mol): -1815.191519246
Atomization enthalpy at 298.15 K (kcal/mol): -1825.267431259
Atomization free energy at 298.15 K (kcal/mol): -1684.105516655