Molecule SMILES: CC1OC(=N)C1CO
Rotational constants A, B, C (GHz): 2.86159, 1.86498, 1.25328
Dipole moment mu (Debye): 3.0933
Isotropic polarizability alpha (Bohr^3): 65.51
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 973.6608
Zero-point vibrational energy (Hartree): 0.142287
Internal energy at 0 K (Hartree): -401.000133
Internal energy at 298.15 K (Hartree): -400.992065
Enthalpy at 298.15 K (Hartree): -400.991121
Free energy at 298.15 K (Hartree): -401.032671
Heat capacity at 298.15 K (cal/mol K): 29.678
Atomization energy at 0 K (kcal/mol): -1600.648074673
Atomization energy at 298.15 K (kcal/mol): -1610.693866254
Atomization enthalpy at 298.15 K (kcal/mol): -1620.177409771
Atomization free energy at 298.15 K (kcal/mol): -1487.059533038