Molecule SMILES: CC(C)N=COCCO
Rotational constants A, B, C (GHz): 4.47449, 0.55517, 0.52271
Dipole moment mu (Debye): 2.553
Isotropic polarizability alpha (Bohr^3): 85.52
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 2184.8838
Zero-point vibrational energy (Hartree): 0.19111
Internal energy at 0 K (Hartree): -441.483486
Internal energy at 298.15 K (Hartree): -441.472324
Enthalpy at 298.15 K (Hartree): -441.47138
Free energy at 298.15 K (Hartree): -441.521763
Heat capacity at 298.15 K (cal/mol K): 38.95
Atomization energy at 0 K (kcal/mol): -1999.4231415741
Atomization energy at 298.15 K (kcal/mol): -2011.9708115381
Atomization enthalpy at 298.15 K (kcal/mol): -2024.418707571
Atomization free energy at 298.15 K (kcal/mol): -1853.566832141