Molecule SMILES: CCN=COCC(C)O
Rotational constants A, B, C (GHz): 3.30855, 0.74123, 0.70671
Dipole moment mu (Debye): 1.5252
Isotropic polarizability alpha (Bohr^3): 83.12
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1750.1753
Zero-point vibrational energy (Hartree): 0.191504
Internal energy at 0 K (Hartree): -441.481583
Internal energy at 298.15 K (Hartree): -441.470662
Enthalpy at 298.15 K (Hartree): -441.469717
Free energy at 298.15 K (Hartree): -441.518792
Heat capacity at 298.15 K (cal/mol K): 38.867
Atomization energy at 0 K (kcal/mol): -1998.228991947
Atomization energy at 298.15 K (kcal/mol): -2010.92789158
Atomization enthalpy at 298.15 K (kcal/mol): -2023.375160104
Atomization free energy at 298.15 K (kcal/mol): -1851.702502902