Molecule SMILES: CC(=O)NCCO
Rotational constants A, B, C (GHz): 5.72993, 1.35817, 1.16425
Dipole moment mu (Debye): 3.6552
Isotropic polarizability alpha (Bohr^3): 58.98
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0398
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1008.3742
Zero-point vibrational energy (Hartree): 0.13552
Internal energy at 0 K (Hartree): -362.945811
Internal energy at 298.15 K (Hartree): -362.937134
Enthalpy at 298.15 K (Hartree): -362.93619
Free energy at 298.15 K (Hartree): -362.980361
Heat capacity at 298.15 K (cal/mol K): 29.109
Atomization energy at 0 K (kcal/mol): -1470.408581723
Atomization energy at 298.15 K (kcal/mol): -1479.18304007
Atomization enthalpy at 298.15 K (kcal/mol): -1488.074215091
Atomization free energy at 298.15 K (kcal/mol): -1367.209706601