Molecule SMILES: CCOC(=O)C#N
Rotational constants A, B, C (GHz): 6.43566, 1.49618, 1.23268
Dipole moment mu (Debye): 4.3984
Isotropic polarizability alpha (Bohr^3): 53.09
HOMO energy (Hartree): -0.3155
LUMO energy (Hartree): -0.0683
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 910.1515
Zero-point vibrational energy (Hartree): 0.088721
Internal energy at 0 K (Hartree): -360.549337
Internal energy at 298.15 K (Hartree): -360.541876
Enthalpy at 298.15 K (Hartree): -360.540932
Free energy at 298.15 K (Hartree): -360.581768
Heat capacity at 298.15 K (cal/mol K): 24.526
Atomization energy at 0 K (kcal/mol): -1222.302818285
Atomization energy at 298.15 K (kcal/mol): -1228.2861166
Atomization enthalpy at 298.15 K (kcal/mol): -1234.805307601
Atomization free energy at 298.15 K (kcal/mol): -1144.516175136