Molecule SMILES: CC1OCOC(=N)C=C1
Rotational constants A, B, C (GHz): 3.17888, 1.29032, 1.01294
Dipole moment mu (Debye): 3.2789
Isotropic polarizability alpha (Bohr^3): 79.03
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1190.2855
Zero-point vibrational energy (Hartree): 0.148716
Internal energy at 0 K (Hartree): -439.098302
Internal energy at 298.15 K (Hartree): -439.090106
Enthalpy at 298.15 K (Hartree): -439.089162
Free energy at 298.15 K (Hartree): -439.13136
Heat capacity at 298.15 K (cal/mol K): 31.021
Atomization energy at 0 K (kcal/mol): -1758.4019547461
Atomization energy at 298.15 K (kcal/mol): -1769.256605428
Atomization enthalpy at 298.15 K (kcal/mol): -1779.332517441
Atomization free energy at 298.15 K (kcal/mol): -1636.012599386