Molecule SMILES: OCC(OCC=O)C#N
Rotational constants A, B, C (GHz): 2.6346, 0.87411, 0.72581
Dipole moment mu (Debye): 3.5019
Isotropic polarizability alpha (Bohr^3): 66.7
HOMO energy (Hartree): -0.2752
LUMO energy (Hartree): -0.0458
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1515.358
Zero-point vibrational energy (Hartree): 0.120625
Internal energy at 0 K (Hartree): -475.015013
Internal energy at 298.15 K (Hartree): -475.004989
Enthalpy at 298.15 K (Hartree): -475.004045
Free energy at 298.15 K (Hartree): -475.051751
Heat capacity at 298.15 K (cal/mol K): 33.297
Atomization energy at 0 K (kcal/mol): -1569.8041247961
Atomization energy at 298.15 K (kcal/mol): -1577.733956029
Atomization enthalpy at 298.15 K (kcal/mol): -1586.623876032
Atomization free energy at 298.15 K (kcal/mol): -1462.838940656