Molecule SMILES: CC(=NC)OC(=O)C
Rotational constants A, B, C (GHz): 4.34175, 1.17162, 1.1042
Dipole moment mu (Debye): 1.8772
Isotropic polarizability alpha (Bohr^3): 68.4
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1161.1032
Zero-point vibrational energy (Hartree): 0.138143
Internal energy at 0 K (Hartree): -401.041604
Internal energy at 298.15 K (Hartree): -401.031794
Enthalpy at 298.15 K (Hartree): -401.03085
Free energy at 298.15 K (Hartree): -401.077334
Heat capacity at 298.15 K (cal/mol K): 32.691
Atomization energy at 0 K (kcal/mol): -1626.671500412
Atomization energy at 298.15 K (kcal/mol): -1635.624171315
Atomization enthalpy at 298.15 K (kcal/mol): -1645.107714832
Atomization free energy at 298.15 K (kcal/mol): -1515.085967505