Molecule SMILES: COCC(C)OC(C)=N
Rotational constants A, B, C (GHz): 3.0608, 0.83721, 0.72875
Dipole moment mu (Debye): 1.2789
Isotropic polarizability alpha (Bohr^3): 81.57
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 1659.8465
Zero-point vibrational energy (Hartree): 0.191079
Internal energy at 0 K (Hartree): -441.490798
Internal energy at 298.15 K (Hartree): -441.479639
Enthalpy at 298.15 K (Hartree): -441.478695
Free energy at 298.15 K (Hartree): -441.528018
Heat capacity at 298.15 K (cal/mol K): 38.767
Atomization energy at 0 K (kcal/mol): -2004.0114873821
Atomization energy at 298.15 K (kcal/mol): -2016.5610398731
Atomization enthalpy at 298.15 K (kcal/mol): -2029.008935906
Atomization free energy at 298.15 K (kcal/mol): -1857.491900936