Molecule SMILES: OC1CC(C=O)C1C#N
Rotational constants A, B, C (GHz): 1.97464, 1.56509, 1.10631
Dipole moment mu (Debye): 4.8897
Isotropic polarizability alpha (Bohr^3): 69.69
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1118.3477
Zero-point vibrational energy (Hartree): 0.12306
Internal energy at 0 K (Hartree): -437.888884
Internal energy at 298.15 K (Hartree): -437.880129
Enthalpy at 298.15 K (Hartree): -437.879185
Free energy at 298.15 K (Hartree): -437.922995
Heat capacity at 298.15 K (cal/mol K): 31.306
Atomization energy at 0 K (kcal/mol): -1627.3328948981
Atomization energy at 298.15 K (kcal/mol): -1636.059662561
Atomization enthalpy at 298.15 K (kcal/mol): -1644.949582564
Atomization free energy at 298.15 K (kcal/mol): -1518.9752682871