Molecule SMILES: CC(=O)C1COC(=N)C1
Rotational constants A, B, C (GHz): 3.84961, 0.97231, 0.89403
Dipole moment mu (Debye): 3.381
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1334.552
Zero-point vibrational energy (Hartree): 0.147422
Internal energy at 0 K (Hartree): -439.129159
Internal energy at 298.15 K (Hartree): -439.120269
Enthalpy at 298.15 K (Hartree): -439.119325
Free energy at 298.15 K (Hartree): -439.164634
Heat capacity at 298.15 K (cal/mol K): 31.82
Atomization energy at 0 K (kcal/mol): -1777.7649999591
Atomization energy at 298.15 K (kcal/mol): -1788.184159395
Atomization enthalpy at 298.15 K (kcal/mol): -1798.260071408
Atomization free energy at 298.15 K (kcal/mol): -1656.892333852