Molecule SMILES: CN=C1COC(C)CO1
Rotational constants A, B, C (GHz): 4.21035, 1.01326, 0.85356
Dipole moment mu (Debye): 2.5386
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1392.7346
Zero-point vibrational energy (Hartree): 0.170426
Internal energy at 0 K (Hartree): -440.293164
Internal energy at 298.15 K (Hartree): -440.2838
Enthalpy at 298.15 K (Hartree): -440.282856
Free energy at 298.15 K (Hartree): -440.327732
Heat capacity at 298.15 K (cal/mol K): 33.924
Atomization energy at 0 K (kcal/mol): -1880.33699359
Atomization energy at 298.15 K (kcal/mol): -1892.235819248
Atomization enthalpy at 298.15 K (kcal/mol): -1903.497723271
Atomization free energy at 298.15 K (kcal/mol): -1745.524215048