Molecule SMILES: O=COCC1OC1C#N
Rotational constants A, B, C (GHz): 3.72842, 0.82553, 0.787
Dipole moment mu (Debye): 3.7008
Isotropic polarizability alpha (Bohr^3): 64.1
HOMO energy (Hartree): -0.29
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1409.4946
Zero-point vibrational energy (Hartree): 0.098856
Internal energy at 0 K (Hartree): -473.819555
Internal energy at 298.15 K (Hartree): -473.810824
Enthalpy at 298.15 K (Hartree): -473.80988
Free energy at 298.15 K (Hartree): -473.854831
Heat capacity at 298.15 K (cal/mol K): 29.332
Atomization energy at 0 K (kcal/mol): -1447.4950905881
Atomization energy at 298.15 K (kcal/mol): -1454.4591854701
Atomization enthalpy at 298.15 K (kcal/mol): -1462.163113463
Atomization free energy at 298.15 K (kcal/mol): -1352.9834500621