Molecule SMILES: O=CC1OC1C(=O)C#N
Rotational constants A, B, C (GHz): 3.01182, 1.00015, 0.93558
Dipole moment mu (Debye): 2.3067
Isotropic polarizability alpha (Bohr^3): 62.65
HOMO energy (Hartree): -0.2828
LUMO energy (Hartree): -0.1211
HOMO-LUMO gap (Hartree): 0.1617
Electronic spatial extent r2 (Bohr^2): 1231.8494
Zero-point vibrational energy (Hartree): 0.074261
Internal energy at 0 K (Hartree): -472.608022
Internal energy at 298.15 K (Hartree): -472.599547
Enthalpy at 298.15 K (Hartree): -472.598603
Free energy at 298.15 K (Hartree): -472.642609
Heat capacity at 298.15 K (cal/mol K): 28.367
Atomization energy at 0 K (kcal/mol): -1315.0988492051
Atomization energy at 298.15 K (kcal/mol): -1320.446480903
Atomization enthalpy at 298.15 K (kcal/mol): -1326.964416886
Atomization free energy at 298.15 K (kcal/mol): -1233.52581675