Molecule SMILES: CC1(C)OC(=N)CC1O
Rotational constants A, B, C (GHz): 2.38949, 1.46415, 1.14574
Dipole moment mu (Debye): 2.8166
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2843
Electronic spatial extent r2 (Bohr^2): 1151.415
Zero-point vibrational energy (Hartree): 0.169717
Internal energy at 0 K (Hartree): -440.317753
Internal energy at 298.15 K (Hartree): -440.308369
Enthalpy at 298.15 K (Hartree): -440.307425
Free energy at 298.15 K (Hartree): -440.351419
Heat capacity at 298.15 K (cal/mol K): 35.814
Atomization energy at 0 K (kcal/mol): -1895.766812391
Atomization energy at 298.15 K (kcal/mol): -1907.653087869
Atomization enthalpy at 298.15 K (kcal/mol): -1918.914991892
Atomization free energy at 298.15 K (kcal/mol): -1760.388020731