Molecule SMILES: C(COC(=O)C=O)C#N
Rotational constants A, B, C (GHz): 7.50823, 0.58917, 0.55004
Dipole moment mu (Debye): 3.3783
Isotropic polarizability alpha (Bohr^3): 64.81
HOMO energy (Hartree): -0.2813
LUMO energy (Hartree): -0.0994
HOMO-LUMO gap (Hartree): 0.1819
Electronic spatial extent r2 (Bohr^2): 1826.7397
Zero-point vibrational energy (Hartree): 0.098207
Internal energy at 0 K (Hartree): -473.860258
Internal energy at 298.15 K (Hartree): -473.850878
Enthalpy at 298.15 K (Hartree): -473.849934
Free energy at 298.15 K (Hartree): -473.896692
Heat capacity at 298.15 K (cal/mol K): 30.501
Atomization energy at 0 K (kcal/mol): -1473.0365894151
Atomization energy at 298.15 K (kcal/mol): -1479.5934309561
Atomization enthalpy at 298.15 K (kcal/mol): -1487.2973589491
Atomization free energy at 298.15 K (kcal/mol): -1379.251604311