Molecule SMILES: OC1CC1(C=O)C#N
Rotational constants A, B, C (GHz): 3.34466, 1.72883, 1.36678
Dipole moment mu (Debye): 2.3131
Isotropic polarizability alpha (Bohr^3): 61.21
HOMO energy (Hartree): -0.272
LUMO energy (Hartree): -0.0602
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 878.9601
Zero-point vibrational energy (Hartree): 0.094176
Internal energy at 0 K (Hartree): -398.606268
Internal energy at 298.15 K (Hartree): -398.598823
Enthalpy at 298.15 K (Hartree): -398.597879
Free energy at 298.15 K (Hartree): -398.637828
Heat capacity at 298.15 K (cal/mol K): 27.251
Atomization energy at 0 K (kcal/mol): -1354.1794822161
Atomization energy at 298.15 K (kcal/mol): -1361.0620009281
Atomization enthalpy at 298.15 K (kcal/mol): -1368.173560425
Atomization free energy at 298.15 K (kcal/mol): -1266.7191603231