Molecule SMILES: OCC(OCC#N)C=O
Rotational constants A, B, C (GHz): 2.25834, 0.99949, 0.76406
Dipole moment mu (Debye): 3.0419
Isotropic polarizability alpha (Bohr^3): 66.86
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.0566
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 1442.8501
Zero-point vibrational energy (Hartree): 0.120975
Internal energy at 0 K (Hartree): -475.011356
Internal energy at 298.15 K (Hartree): -475.001344
Enthalpy at 298.15 K (Hartree): -475.0004
Free energy at 298.15 K (Hartree): -475.048661
Heat capacity at 298.15 K (cal/mol K): 33.251
Atomization energy at 0 K (kcal/mol): -1567.5093243831
Atomization energy at 298.15 K (kcal/mol): -1575.446685724
Atomization enthalpy at 298.15 K (kcal/mol): -1584.336605727
Atomization free energy at 298.15 K (kcal/mol): -1460.899937846