Molecule SMILES: CC(=O)C(O)COC=N
Rotational constants A, B, C (GHz): 2.84112, 0.95821, 0.77682
Dipole moment mu (Debye): 1.7393
Isotropic polarizability alpha (Bohr^3): 71.35
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 1447.7864
Zero-point vibrational energy (Hartree): 0.14463
Internal energy at 0 K (Hartree): -476.234134
Internal energy at 298.15 K (Hartree): -476.224053
Enthalpy at 298.15 K (Hartree): -476.223109
Free energy at 298.15 K (Hartree): -476.270663
Heat capacity at 298.15 K (cal/mol K): 34.897
Atomization energy at 0 K (kcal/mol): -1706.9619044711
Atomization energy at 298.15 K (kcal/mol): -1716.633073179
Atomization enthalpy at 298.15 K (kcal/mol): -1726.708985192
Atomization free energy at 298.15 K (kcal/mol): -1586.4946091781