Molecule SMILES: CC(C)CN=COC=O
Rotational constants A, B, C (GHz): 4.67315, 0.59306, 0.57922
Dipole moment mu (Debye): 3.8059
Isotropic polarizability alpha (Bohr^3): 81.06
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1959.7576
Zero-point vibrational energy (Hartree): 0.167657
Internal energy at 0 K (Hartree): -440.315654
Internal energy at 298.15 K (Hartree): -440.305079
Enthalpy at 298.15 K (Hartree): -440.304135
Free energy at 298.15 K (Hartree): -440.352598
Heat capacity at 298.15 K (cal/mol K): 36.39
Atomization energy at 0 K (kcal/mol): -1894.449671
Atomization energy at 298.15 K (kcal/mol): -1905.588583259
Atomization enthalpy at 298.15 K (kcal/mol): -1916.850487282
Atomization free energy at 298.15 K (kcal/mol): -1761.127853842