Molecule SMILES: OCC(=O)NC1CC1O
Rotational constants A, B, C (GHz): 4.14365, 0.78213, 0.69348
Dipole moment mu (Debye): 5.3675
Isotropic polarizability alpha (Bohr^3): 70.92
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 1590.9753
Zero-point vibrational energy (Hartree): 0.1461
Internal energy at 0 K (Hartree): -476.224853
Internal energy at 298.15 K (Hartree): -476.215226
Enthalpy at 298.15 K (Hartree): -476.214282
Free energy at 298.15 K (Hartree): -476.260578
Heat capacity at 298.15 K (cal/mol K): 34.554
Atomization energy at 0 K (kcal/mol): -1701.137993442
Atomization energy at 298.15 K (kcal/mol): -1711.094051236
Atomization enthalpy at 298.15 K (kcal/mol): -1721.169963249
Atomization free energy at 298.15 K (kcal/mol): -1580.1661809131