Molecule SMILES: COCC1COC1=NC
Rotational constants A, B, C (GHz): 2.24147, 1.23917, 0.83993
Dipole moment mu (Debye): 1.4631
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1394.4721
Zero-point vibrational energy (Hartree): 0.169482
Internal energy at 0 K (Hartree): -440.26316
Internal energy at 298.15 K (Hartree): -440.253093
Enthalpy at 298.15 K (Hartree): -440.252148
Free energy at 298.15 K (Hartree): -440.299298
Heat capacity at 298.15 K (cal/mol K): 34.562
Atomization energy at 0 K (kcal/mol): -1861.5092135541
Atomization energy at 298.15 K (kcal/mol): -1872.966900385
Atomization enthalpy at 298.15 K (kcal/mol): -1884.228176899
Atomization free energy at 298.15 K (kcal/mol): -1727.6816241421