Molecule SMILES: CCC(O)C1=CON=C1
Rotational constants A, B, C (GHz): 4.01212, 0.95593, 0.79874
Dipole moment mu (Debye): 2.6814
Isotropic polarizability alpha (Bohr^3): 73.25
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1409.1926
Zero-point vibrational energy (Hartree): 0.147255
Internal energy at 0 K (Hartree): -439.078175
Internal energy at 298.15 K (Hartree): -439.069328
Enthalpy at 298.15 K (Hartree): -439.068384
Free energy at 298.15 K (Hartree): -439.112584
Heat capacity at 298.15 K (cal/mol K): 32.15
Atomization energy at 0 K (kcal/mol): -1745.7720811031
Atomization energy at 298.15 K (kcal/mol): -1756.218223426
Atomization enthalpy at 298.15 K (kcal/mol): -1766.294135439
Atomization free energy at 298.15 K (kcal/mol): -1624.2304904021