Molecule SMILES: CC(O)CC1=CON=C1
Rotational constants A, B, C (GHz): 4.35669, 0.90641, 0.7867
Dipole moment mu (Debye): 4.4273
Isotropic polarizability alpha (Bohr^3): 73.81
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1432.4256
Zero-point vibrational energy (Hartree): 0.147197
Internal energy at 0 K (Hartree): -439.081322
Internal energy at 298.15 K (Hartree): -439.072518
Enthalpy at 298.15 K (Hartree): -439.071574
Free energy at 298.15 K (Hartree): -439.115561
Heat capacity at 298.15 K (cal/mol K): 32.201
Atomization energy at 0 K (kcal/mol): -1747.7468519261
Atomization energy at 298.15 K (kcal/mol): -1758.2199771361
Atomization enthalpy at 298.15 K (kcal/mol): -1768.295889149
Atomization free energy at 298.15 K (kcal/mol): -1626.098584695