Molecule SMILES: COC1OC(=N)C=C1
Rotational constants A, B, C (GHz): 4.51696, 1.55558, 1.23042
Dipole moment mu (Debye): 2.9012
Isotropic polarizability alpha (Bohr^3): 66.15
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 963.8105
Zero-point vibrational energy (Hartree): 0.119205
Internal energy at 0 K (Hartree): -399.813448
Internal energy at 298.15 K (Hartree): -399.806104
Enthalpy at 298.15 K (Hartree): -399.805159
Free energy at 298.15 K (Hartree): -399.8454
Heat capacity at 298.15 K (cal/mol K): 26.629
Atomization energy at 0 K (kcal/mol): -1483.8441769221
Atomization energy at 298.15 K (kcal/mol): -1492.567179531
Atomization enthalpy at 298.15 K (kcal/mol): -1500.864103529
Atomization free energy at 298.15 K (kcal/mol): -1383.258876785