Molecule SMILES: CN=C1OC(C)OC1C
Rotational constants A, B, C (GHz): 2.24262, 1.4314, 0.94234
Dipole moment mu (Debye): 1.4401
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1301.6093
Zero-point vibrational energy (Hartree): 0.169143
Internal energy at 0 K (Hartree): -440.314123
Internal energy at 298.15 K (Hartree): -440.304272
Enthalpy at 298.15 K (Hartree): -440.303328
Free energy at 298.15 K (Hartree): -440.349495
Heat capacity at 298.15 K (cal/mol K): 34.965
Atomization energy at 0 K (kcal/mol): -1893.488954721
Atomization energy at 298.15 K (kcal/mol): -1905.082183496
Atomization enthalpy at 298.15 K (kcal/mol): -1916.344087519
Atomization free energy at 298.15 K (kcal/mol): -1759.180693415