Molecule SMILES: OC1C(C=O)C1C#N
Rotational constants A, B, C (GHz): 2.83023, 1.67502, 1.34169
Dipole moment mu (Debye): 4.6991
Isotropic polarizability alpha (Bohr^3): 60.06
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 917.2275
Zero-point vibrational energy (Hartree): 0.093818
Internal energy at 0 K (Hartree): -398.597017
Internal energy at 298.15 K (Hartree): -398.589123
Enthalpy at 298.15 K (Hartree): -398.588179
Free energy at 298.15 K (Hartree): -398.629744
Heat capacity at 298.15 K (cal/mol K): 27.454
Atomization energy at 0 K (kcal/mol): -1348.3743964571
Atomization energy at 298.15 K (kcal/mol): -1354.975163628
Atomization enthalpy at 298.15 K (kcal/mol): -1362.086723125
Atomization free energy at 298.15 K (kcal/mol): -1261.646377567