Molecule SMILES: CC1COC(=N)CO1
Rotational constants A, B, C (GHz): 4.72233, 1.54584, 1.22443
Dipole moment mu (Debye): 3.0788
Isotropic polarizability alpha (Bohr^3): 66.66
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 981.9621
Zero-point vibrational energy (Hartree): 0.143034
Internal energy at 0 K (Hartree): -401.010189
Internal energy at 298.15 K (Hartree): -401.002588
Enthalpy at 298.15 K (Hartree): -401.001644
Free energy at 298.15 K (Hartree): -401.042135
Heat capacity at 298.15 K (cal/mol K): 28.311
Atomization energy at 0 K (kcal/mol): -1606.9583051771
Atomization energy at 298.15 K (kcal/mol): -1617.297143461
Atomization enthalpy at 298.15 K (kcal/mol): -1626.780686978
Atomization free energy at 298.15 K (kcal/mol): -1492.998278214