Molecule SMILES: CCN=COC(C)CO
Rotational constants A, B, C (GHz): 3.80101, 0.65938, 0.61169
Dipole moment mu (Debye): 3.0504
Isotropic polarizability alpha (Bohr^3): 83.82
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1915.618
Zero-point vibrational energy (Hartree): 0.191338
Internal energy at 0 K (Hartree): -441.481991
Internal energy at 298.15 K (Hartree): -441.47096
Enthalpy at 298.15 K (Hartree): -441.470016
Free energy at 298.15 K (Hartree): -441.519389
Heat capacity at 298.15 K (cal/mol K): 38.932
Atomization energy at 0 K (kcal/mol): -1998.485015619
Atomization energy at 298.15 K (kcal/mol): -2011.114889262
Atomization enthalpy at 298.15 K (kcal/mol): -2023.562785295
Atomization free energy at 298.15 K (kcal/mol): -1852.077125775