Molecule SMILES: CC1COCOC(=N)O1
Rotational constants A, B, C (GHz): 2.0757, 1.94301, 1.15781
Dipole moment mu (Debye): 2.4416
Isotropic polarizability alpha (Bohr^3): 69.16
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 1073.8276
Zero-point vibrational energy (Hartree): 0.148439
Internal energy at 0 K (Hartree): -476.225299
Internal energy at 298.15 K (Hartree): -476.217008
Enthalpy at 298.15 K (Hartree): -476.216064
Free energy at 298.15 K (Hartree): -476.258585
Heat capacity at 298.15 K (cal/mol K): 31.034
Atomization energy at 0 K (kcal/mol): -1701.4178624561
Atomization energy at 298.15 K (kcal/mol): -1712.212272274
Atomization enthalpy at 298.15 K (kcal/mol): -1722.288184287
Atomization free energy at 298.15 K (kcal/mol): -1578.915555476