Molecule SMILES: COC(=O)C(=O)CC#N
Rotational constants A, B, C (GHz): 5.21511, 0.81448, 0.71064
Dipole moment mu (Debye): 5.3499
Isotropic polarizability alpha (Bohr^3): 64.23
HOMO energy (Hartree): -0.2786
LUMO energy (Hartree): -0.0952
HOMO-LUMO gap (Hartree): 0.1834
Electronic spatial extent r2 (Bohr^2): 1489.0513
Zero-point vibrational energy (Hartree): 0.097856
Internal energy at 0 K (Hartree): -473.869462
Internal energy at 298.15 K (Hartree): -473.859884
Enthalpy at 298.15 K (Hartree): -473.85894
Free energy at 298.15 K (Hartree): -473.905677
Heat capacity at 298.15 K (cal/mol K): 31.343
Atomization energy at 0 K (kcal/mol): -1478.8121822511
Atomization energy at 298.15 K (kcal/mol): -1485.24477701
Atomization enthalpy at 298.15 K (kcal/mol): -1492.948705003
Atomization free energy at 298.15 K (kcal/mol): -1384.889772676