Molecule SMILES: CN1CCOC(=N)C=C1
Rotational constants A, B, C (GHz): 3.41392, 1.22609, 0.94582
Dipole moment mu (Debye): 5.3081
Isotropic polarizability alpha (Bohr^3): 86.07
HOMO energy (Hartree): -0.196
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.1898
Electronic spatial extent r2 (Bohr^2): 1247.8829
Zero-point vibrational energy (Hartree): 0.161341
Internal energy at 0 K (Hartree): -419.217302
Internal energy at 298.15 K (Hartree): -419.208785
Enthalpy at 298.15 K (Hartree): -419.207841
Free energy at 298.15 K (Hartree): -419.250637
Heat capacity at 298.15 K (cal/mol K): 31.88
Atomization energy at 0 K (kcal/mol): -1820.8045872511
Atomization energy at 298.15 K (kcal/mol): -1832.346360288
Atomization enthalpy at 298.15 K (kcal/mol): -1843.015268306
Atomization free energy at 298.15 K (kcal/mol): -1691.851487751