Molecule SMILES: O=CCOC(C=O)C#N
Rotational constants A, B, C (GHz): 3.08861, 0.80271, 0.66114
Dipole moment mu (Debye): 2.2967
Isotropic polarizability alpha (Bohr^3): 64.22
HOMO energy (Hartree): -0.2783
LUMO energy (Hartree): -0.0703
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1567.0504
Zero-point vibrational energy (Hartree): 0.095824
Internal energy at 0 K (Hartree): -473.818121
Internal energy at 298.15 K (Hartree): -473.808241
Enthalpy at 298.15 K (Hartree): -473.807296
Free energy at 298.15 K (Hartree): -473.855699
Heat capacity at 298.15 K (cal/mol K): 31.387
Atomization energy at 0 K (kcal/mol): -1446.5952426821
Atomization energy at 298.15 K (kcal/mol): -1452.8383297231
Atomization enthalpy at 298.15 K (kcal/mol): -1460.541630207
Atomization free energy at 298.15 K (kcal/mol): -1353.528127874