Molecule SMILES: OCC(O)C1=CON=C1
Rotational constants A, B, C (GHz): 2.78739, 1.24692, 0.89268
Dipole moment mu (Debye): 3.22
Isotropic polarizability alpha (Bohr^3): 65.81
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 1229.5278
Zero-point vibrational energy (Hartree): 0.124228
Internal energy at 0 K (Hartree): -474.99884
Internal energy at 298.15 K (Hartree): -474.990412
Enthalpy at 298.15 K (Hartree): -474.989468
Free energy at 298.15 K (Hartree): -475.032484
Heat capacity at 298.15 K (cal/mol K): 30.713
Atomization energy at 0 K (kcal/mol): -1559.6554217391
Atomization energy at 298.15 K (kcal/mol): -1568.586757336
Atomization enthalpy at 298.15 K (kcal/mol): -1577.476677339
Atomization free energy at 298.15 K (kcal/mol): -1450.748724753