Molecule SMILES: OCC(CC#N)C=O
Rotational constants A, B, C (GHz): 3.44811, 1.2396, 1.01161
Dipole moment mu (Debye): 4.9995
Isotropic polarizability alpha (Bohr^3): 61.86
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): -0.0406
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1120.4716
Zero-point vibrational energy (Hartree): 0.116784
Internal energy at 0 K (Hartree): -399.812876
Internal energy at 298.15 K (Hartree): -399.803983
Enthalpy at 298.15 K (Hartree): -399.803039
Free energy at 298.15 K (Hartree): -399.847362
Heat capacity at 298.15 K (cal/mol K): 29.984
Atomization energy at 0 K (kcal/mol): -1483.4852417741
Atomization energy at 298.15 K (kcal/mol): -1491.236232942
Atomization enthalpy at 298.15 K (kcal/mol): -1499.533784449
Atomization free energy at 298.15 K (kcal/mol): -1384.4900494431