Molecule SMILES: CC1OC(=N)C(CO)=C1
Rotational constants A, B, C (GHz): 2.43303, 1.31452, 0.90246
Dipole moment mu (Debye): 2.0396
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1289.0083
Zero-point vibrational energy (Hartree): 0.147243
Internal energy at 0 K (Hartree): -439.112736
Internal energy at 298.15 K (Hartree): -439.10372
Enthalpy at 298.15 K (Hartree): -439.102776
Free energy at 298.15 K (Hartree): -439.146721
Heat capacity at 298.15 K (cal/mol K): 32.988
Atomization energy at 0 K (kcal/mol): -1767.459419652
Atomization energy at 298.15 K (kcal/mol): -1777.7995129541
Atomization enthalpy at 298.15 K (kcal/mol): -1787.875424967
Atomization free energy at 298.15 K (kcal/mol): -1645.651765135