Molecule SMILES: OC1(COCC1=O)C#N
Rotational constants A, B, C (GHz): 2.07901, 1.68955, 1.41877
Dipole moment mu (Debye): 3.4726
Isotropic polarizability alpha (Bohr^3): 62.13
HOMO energy (Hartree): -0.2798
LUMO energy (Hartree): -0.0706
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 974.318
Zero-point vibrational energy (Hartree): 0.099752
Internal energy at 0 K (Hartree): -473.836236
Internal energy at 298.15 K (Hartree): -473.828093
Enthalpy at 298.15 K (Hartree): -473.827149
Free energy at 298.15 K (Hartree): -473.869157
Heat capacity at 298.15 K (cal/mol K): 29.487
Atomization energy at 0 K (kcal/mol): -1457.9625682171
Atomization energy at 298.15 K (kcal/mol): -1465.2956383911
Atomization enthalpy at 298.15 K (kcal/mol): -1472.9995663841
Atomization free energy at 298.15 K (kcal/mol): -1361.973143996