Molecule SMILES: CC(=N)OCC(O)C=O
Rotational constants A, B, C (GHz): 3.51892, 0.76862, 0.68239
Dipole moment mu (Debye): 1.5129
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.2758
LUMO energy (Hartree): -0.0483
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1634.966
Zero-point vibrational energy (Hartree): 0.144503
Internal energy at 0 K (Hartree): -476.233627
Internal energy at 298.15 K (Hartree): -476.223577
Enthalpy at 298.15 K (Hartree): -476.222633
Free energy at 298.15 K (Hartree): -476.26986
Heat capacity at 298.15 K (cal/mol K): 34.873
Atomization energy at 0 K (kcal/mol): -1706.6437574081
Atomization energy at 298.15 K (kcal/mol): -1716.334378895
Atomization enthalpy at 298.15 K (kcal/mol): -1726.410290908
Atomization free energy at 298.15 K (kcal/mol): -1585.990719451