Molecule SMILES: CC(=N)OCC(=O)CO
Rotational constants A, B, C (GHz): 4.88898, 0.67345, 0.60163
Dipole moment mu (Debye): 3.8038
Isotropic polarizability alpha (Bohr^3): 71.27
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1800.2637
Zero-point vibrational energy (Hartree): 0.143496
Internal energy at 0 K (Hartree): -476.225672
Internal energy at 298.15 K (Hartree): -476.21508
Enthalpy at 298.15 K (Hartree): -476.214135
Free energy at 298.15 K (Hartree): -476.263078
Heat capacity at 298.15 K (cal/mol K): 35.701
Atomization energy at 0 K (kcal/mol): -1701.651923313
Atomization energy at 298.15 K (kcal/mol): -1711.0024349221
Atomization enthalpy at 298.15 K (kcal/mol): -1721.077719426
Atomization free energy at 298.15 K (kcal/mol): -1581.7349534131