Molecule SMILES: CC(C#N)C1COCO1
Rotational constants A, B, C (GHz): 2.59504, 1.30155, 1.12452
Dipole moment mu (Debye): 3.4823
Isotropic polarizability alpha (Bohr^3): 71.06
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 1154.9342
Zero-point vibrational energy (Hartree): 0.14803
Internal energy at 0 K (Hartree): -439.099253
Internal energy at 298.15 K (Hartree): -439.090422
Enthalpy at 298.15 K (Hartree): -439.089478
Free energy at 298.15 K (Hartree): -439.133528
Heat capacity at 298.15 K (cal/mol K): 31.443
Atomization energy at 0 K (kcal/mol): -1758.998715805
Atomization energy at 298.15 K (kcal/mol): -1769.454898272
Atomization enthalpy at 298.15 K (kcal/mol): -1779.530810285
Atomization free energy at 298.15 K (kcal/mol): -1637.373038898