Molecule SMILES: CC1(C)OC(=N)C1O
Rotational constants A, B, C (GHz): 2.93699, 1.87628, 1.51707
Dipole moment mu (Debye): 1.7327
Isotropic polarizability alpha (Bohr^3): 65.77
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.283
Electronic spatial extent r2 (Bohr^2): 908.7037
Zero-point vibrational energy (Hartree): 0.139936
Internal energy at 0 K (Hartree): -401.006968
Internal energy at 298.15 K (Hartree): -400.998225
Enthalpy at 298.15 K (Hartree): -400.997281
Free energy at 298.15 K (Hartree): -401.03991
Heat capacity at 298.15 K (cal/mol K): 31.859
Atomization energy at 0 K (kcal/mol): -1604.937098688
Atomization energy at 298.15 K (kcal/mol): -1614.559321694
Atomization enthalpy at 298.15 K (kcal/mol): -1624.042865211
Atomization free energy at 298.15 K (kcal/mol): -1491.602070689