Molecule SMILES: COCC1=NC(C)CO1
Rotational constants A, B, C (GHz): 3.29125, 0.97604, 0.93094
Dipole moment mu (Debye): 1.5373
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1385.1893
Zero-point vibrational energy (Hartree): 0.170323
Internal energy at 0 K (Hartree): -440.293228
Internal energy at 298.15 K (Hartree): -440.283567
Enthalpy at 298.15 K (Hartree): -440.282623
Free energy at 298.15 K (Hartree): -440.329437
Heat capacity at 298.15 K (cal/mol K): 33.74
Atomization energy at 0 K (kcal/mol): -1880.377154166
Atomization energy at 298.15 K (kcal/mol): -1892.089609651
Atomization enthalpy at 298.15 K (kcal/mol): -1903.351513674
Atomization free energy at 298.15 K (kcal/mol): -1746.594117893