Molecule SMILES: COCCC(=O)CC#N
Rotational constants A, B, C (GHz): 7.65882, 0.55377, 0.52312
Dipole moment mu (Debye): 5.0172
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 2028.8009
Zero-point vibrational energy (Hartree): 0.144141
Internal energy at 0 K (Hartree): -439.103222
Internal energy at 298.15 K (Hartree): -439.092677
Enthalpy at 298.15 K (Hartree): -439.091732
Free energy at 298.15 K (Hartree): -439.141358
Heat capacity at 298.15 K (cal/mol K): 34.781
Atomization energy at 0 K (kcal/mol): -1761.4892990261
Atomization energy at 298.15 K (kcal/mol): -1770.8699310671
Atomization enthalpy at 298.15 K (kcal/mol): -1780.945215571
Atomization free energy at 298.15 K (kcal/mol): -1642.286434368