Molecule SMILES: CC(=O)C(=O)CC#N
Rotational constants A, B, C (GHz): 5.18091, 1.17285, 0.96757
Dipole moment mu (Debye): 4.1048
Isotropic polarizability alpha (Bohr^3): 59.65
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): -0.1076
HOMO-LUMO gap (Hartree): 0.1592
Electronic spatial extent r2 (Bohr^2): 1117.1782
Zero-point vibrational energy (Hartree): 0.092012
Internal energy at 0 K (Hartree): -398.642317
Internal energy at 298.15 K (Hartree): -398.633623
Enthalpy at 298.15 K (Hartree): -398.632679
Free energy at 298.15 K (Hartree): -398.677024
Heat capacity at 298.15 K (cal/mol K): 28.666
Atomization energy at 0 K (kcal/mol): -1376.8005541571
Atomization energy at 298.15 K (kcal/mol): -1382.899314128
Atomization enthalpy at 298.15 K (kcal/mol): -1390.010873625
Atomization free energy at 298.15 K (kcal/mol): -1291.315003087