Molecule SMILES: OC1C(OC=O)C1C#N
Rotational constants A, B, C (GHz): 2.24084, 1.3733, 1.06647
Dipole moment mu (Debye): 5.5898
Isotropic polarizability alpha (Bohr^3): 63.65
HOMO energy (Hartree): -0.2803
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1123.9268
Zero-point vibrational energy (Hartree): 0.098684
Internal energy at 0 K (Hartree): -473.823172
Internal energy at 298.15 K (Hartree): -473.814395
Enthalpy at 298.15 K (Hartree): -473.813451
Free energy at 298.15 K (Hartree): -473.857433
Heat capacity at 298.15 K (cal/mol K): 30.403
Atomization energy at 0 K (kcal/mol): -1449.7647906411
Atomization energy at 298.15 K (kcal/mol): -1456.700020109
Atomization enthalpy at 298.15 K (kcal/mol): -1464.403948102
Atomization free energy at 298.15 K (kcal/mol): -1354.61622848