Molecule SMILES: CC(C)OC(=NC)C
Rotational constants A, B, C (GHz): 3.46859, 1.21581, 1.0367
Dipole moment mu (Debye): 0.8157
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1258.6043
Zero-point vibrational energy (Hartree): 0.185012
Internal energy at 0 K (Hartree): -366.283776
Internal energy at 298.15 K (Hartree): -366.273182
Enthalpy at 298.15 K (Hartree): -366.272238
Free energy at 298.15 K (Hartree): -366.320128
Heat capacity at 298.15 K (cal/mol K): 36.598
Atomization energy at 0 K (kcal/mol): -1914.627222895
Atomization energy at 298.15 K (kcal/mol): -1926.6427652271
Atomization enthalpy at 298.15 K (kcal/mol): -1938.498292764
Atomization free energy at 298.15 K (kcal/mol): -1776.946100714