Molecule SMILES: CC(=NC)OCCC=O
Rotational constants A, B, C (GHz): 4.28192, 0.60523, 0.54306
Dipole moment mu (Debye): 3.4391
Isotropic polarizability alpha (Bohr^3): 80.54
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 2010.6837
Zero-point vibrational energy (Hartree): 0.166642
Internal energy at 0 K (Hartree): -440.30017
Internal energy at 298.15 K (Hartree): -440.288959
Enthalpy at 298.15 K (Hartree): -440.288015
Free energy at 298.15 K (Hartree): -440.33903
Heat capacity at 298.15 K (cal/mol K): 36.932
Atomization energy at 0 K (kcal/mol): -1884.733321644
Atomization energy at 298.15 K (kcal/mol): -1895.473138179
Atomization enthalpy at 298.15 K (kcal/mol): -1906.735042202
Atomization free energy at 298.15 K (kcal/mol): -1752.61381173