Molecule SMILES: CC(=NCCO)OC
Rotational constants A, B, C (GHz): 3.14657, 1.20713, 0.90967
Dipole moment mu (Debye): 2.6034
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1278.5617
Zero-point vibrational energy (Hartree): 0.163347
Internal energy at 0 K (Hartree): -402.201889
Internal energy at 298.15 K (Hartree): -402.19209
Enthalpy at 298.15 K (Hartree): -402.191146
Free energy at 298.15 K (Hartree): -402.237629
Heat capacity at 298.15 K (cal/mol K): 33.751
Atomization energy at 0 K (kcal/mol): -1726.909160563
Atomization energy at 298.15 K (kcal/mol): -1737.6458395531
Atomization enthalpy at 298.15 K (kcal/mol): -1748.31537508
Atomization free energy at 298.15 K (kcal/mol): -1601.958940974