Molecule SMILES: CC(C)COC=NC
Rotational constants A, B, C (GHz): 6.46703, 0.7444, 0.69868
Dipole moment mu (Debye): 2.7327
Isotropic polarizability alpha (Bohr^3): 80.85
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1691.0948
Zero-point vibrational energy (Hartree): 0.185874
Internal energy at 0 K (Hartree): -366.267864
Internal energy at 298.15 K (Hartree): -366.25756
Enthalpy at 298.15 K (Hartree): -366.256616
Free energy at 298.15 K (Hartree): -366.304176
Heat capacity at 298.15 K (cal/mol K): 35.58
Atomization energy at 0 K (kcal/mol): -1904.642299687
Atomization energy at 298.15 K (kcal/mol): -1916.839819629
Atomization enthalpy at 298.15 K (kcal/mol): -1928.695347166
Atomization free energy at 298.15 K (kcal/mol): -1766.936077146