Molecule SMILES: OCC(O)(CC=O)C#N
Rotational constants A, B, C (GHz): 2.70575, 1.05689, 0.90653
Dipole moment mu (Debye): 3.9493
Isotropic polarizability alpha (Bohr^3): 65.6
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1287.8871
Zero-point vibrational energy (Hartree): 0.120835
Internal energy at 0 K (Hartree): -475.030357
Internal energy at 298.15 K (Hartree): -475.020494
Enthalpy at 298.15 K (Hartree): -475.01955
Free energy at 298.15 K (Hartree): -475.065954
Heat capacity at 298.15 K (cal/mol K): 34.325
Atomization energy at 0 K (kcal/mol): -1579.4326228921
Atomization energy at 298.15 K (kcal/mol): -1587.463483074
Atomization enthalpy at 298.15 K (kcal/mol): -1596.353403077
Atomization free energy at 298.15 K (kcal/mol): -1471.751450983