Molecule SMILES: COCC(C)C(=N)OC
Rotational constants A, B, C (GHz): 3.93877, 0.74352, 0.67349
Dipole moment mu (Debye): 1.8604
Isotropic polarizability alpha (Bohr^3): 81.23
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 1750.5438
Zero-point vibrational energy (Hartree): 0.191595
Internal energy at 0 K (Hartree): -441.481207
Internal energy at 298.15 K (Hartree): -441.470086
Enthalpy at 298.15 K (Hartree): -441.469142
Free energy at 298.15 K (Hartree): -441.518295
Heat capacity at 298.15 K (cal/mol K): 38.602
Atomization energy at 0 K (kcal/mol): -1997.9930485631
Atomization energy at 298.15 K (kcal/mol): -2010.566446396
Atomization enthalpy at 298.15 K (kcal/mol): -2023.014342429
Atomization free energy at 298.15 K (kcal/mol): -1851.3906309291