Molecule SMILES: N=COCC1CC1C=O
Rotational constants A, B, C (GHz): 4.72178, 0.63912, 0.58702
Dipole moment mu (Debye): 0.9099
Isotropic polarizability alpha (Bohr^3): 78
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1821.6251
Zero-point vibrational energy (Hartree): 0.145664
Internal energy at 0 K (Hartree): -439.072302
Internal energy at 298.15 K (Hartree): -439.062693
Enthalpy at 298.15 K (Hartree): -439.061748
Free energy at 298.15 K (Hartree): -439.109002
Heat capacity at 298.15 K (cal/mol K): 32.902
Atomization energy at 0 K (kcal/mol): -1742.086720746
Atomization energy at 298.15 K (kcal/mol): -1752.054701211
Atomization enthalpy at 298.15 K (kcal/mol): -1762.129985715
Atomization free energy at 298.15 K (kcal/mol): -1621.982753164