Molecule SMILES: COC1(C)OC(=N)C=C1
Rotational constants A, B, C (GHz): 2.90136, 1.31255, 1.17032
Dipole moment mu (Debye): 3.1606
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1138.155
Zero-point vibrational energy (Hartree): 0.146502
Internal energy at 0 K (Hartree): -439.103493
Internal energy at 298.15 K (Hartree): -439.094696
Enthalpy at 298.15 K (Hartree): -439.093752
Free energy at 298.15 K (Hartree): -439.136918
Heat capacity at 298.15 K (cal/mol K): 32.938
Atomization energy at 0 K (kcal/mol): -1761.6593539651
Atomization energy at 298.15 K (kcal/mol): -1772.136871738
Atomization enthalpy at 298.15 K (kcal/mol): -1782.212783751
Atomization free energy at 298.15 K (kcal/mol): -1639.500294408