Molecule SMILES: CC1COC(=N)C(C)O1
Rotational constants A, B, C (GHz): 2.6994, 1.39968, 0.97239
Dipole moment mu (Debye): 2.8274
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1240.1947
Zero-point vibrational energy (Hartree): 0.170715
Internal energy at 0 K (Hartree): -440.304709
Internal energy at 298.15 K (Hartree): -440.295611
Enthalpy at 298.15 K (Hartree): -440.294667
Free energy at 298.15 K (Hartree): -440.338584
Heat capacity at 298.15 K (cal/mol K): 34.044
Atomization energy at 0 K (kcal/mol): -1887.581584995
Atomization energy at 298.15 K (kcal/mol): -1899.647328047
Atomization enthalpy at 298.15 K (kcal/mol): -1910.90923207
Atomization free energy at 298.15 K (kcal/mol): -1752.333942716