Molecule SMILES: CC(=O)C1OCC1C#N
Rotational constants A, B, C (GHz): 1.93311, 1.75701, 1.14394
Dipole moment mu (Debye): 3.8257
Isotropic polarizability alpha (Bohr^3): 68.85
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1093.0587
Zero-point vibrational energy (Hartree): 0.122334
Internal energy at 0 K (Hartree): -437.888936
Internal energy at 298.15 K (Hartree): -437.879862
Enthalpy at 298.15 K (Hartree): -437.878918
Free energy at 298.15 K (Hartree): -437.924005
Heat capacity at 298.15 K (cal/mol K): 31.163
Atomization energy at 0 K (kcal/mol): -1627.3655253661
Atomization energy at 298.15 K (kcal/mol): -1635.892117658
Atomization enthalpy at 298.15 K (kcal/mol): -1644.782037661
Atomization free energy at 298.15 K (kcal/mol): -1519.609052377