Molecule SMILES: C(CO)C#N
Rotational constants A, B, C (GHz): 27.12022, 2.32375, 2.19911
Dipole moment mu (Debye): 3.7158
Isotropic polarizability alpha (Bohr^3): 39.41
HOMO energy (Hartree): -0.2914
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.3237
Electronic spatial extent r2 (Bohr^2): 519.4529
Zero-point vibrational energy (Hartree): 0.079045
Internal energy at 0 K (Hartree): -247.21445
Internal energy at 298.15 K (Hartree): -247.20867
Enthalpy at 298.15 K (Hartree): -247.207726
Free energy at 298.15 K (Hartree): -247.243281
Heat capacity at 298.15 K (cal/mol K): 18.636
Atomization energy at 0 K (kcal/mol): -956.530166461
Atomization energy at 298.15 K (kcal/mol): -961.790574408
Atomization enthalpy at 298.15 K (kcal/mol): -967.125028417
Atomization free energy at 298.15 K (kcal/mol): -894.994751394