Molecule SMILES: CCC(=O)CN=COC
Rotational constants A, B, C (GHz): 4.62661, 0.66172, 0.62503
Dipole moment mu (Debye): 2.4309
Isotropic polarizability alpha (Bohr^3): 81.24
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1860.5811
Zero-point vibrational energy (Hartree): 0.16728
Internal energy at 0 K (Hartree): -440.295158
Internal energy at 298.15 K (Hartree): -440.284123
Enthalpy at 298.15 K (Hartree): -440.283179
Free energy at 298.15 K (Hartree): -440.333402
Heat capacity at 298.15 K (cal/mol K): 36.784
Atomization energy at 0 K (kcal/mol): -1881.5882465361
Atomization energy at 298.15 K (kcal/mol): -1892.438504655
Atomization enthalpy at 298.15 K (kcal/mol): -1903.700408678
Atomization free energy at 298.15 K (kcal/mol): -1749.082191078