Molecule SMILES: CC(C)OC=NC
Rotational constants A, B, C (GHz): 6.86865, 1.18236, 1.075
Dipole moment mu (Debye): 2.9358
Isotropic polarizability alpha (Bohr^3): 69.51
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1145.7729
Zero-point vibrational energy (Hartree): 0.157325
Internal energy at 0 K (Hartree): -326.983087
Internal energy at 298.15 K (Hartree): -326.974203
Enthalpy at 298.15 K (Hartree): -326.973259
Free energy at 298.15 K (Hartree): -327.016616
Heat capacity at 298.15 K (cal/mol K): 30.805
Atomization energy at 0 K (kcal/mol): -1630.132840056
Atomization energy at 298.15 K (kcal/mol): -1640.555137037
Atomization enthalpy at 298.15 K (kcal/mol): -1650.632304068
Atomization free energy at 298.15 K (kcal/mol): -1513.178340145