Molecule SMILES: C(CO)C(=O)C(=O)C#N
Rotational constants A, B, C (GHz): 4.41164, 0.77889, 0.66742
Dipole moment mu (Debye): 3.8465
Isotropic polarizability alpha (Bohr^3): 64.43
HOMO energy (Hartree): -0.2842
LUMO energy (Hartree): -0.1341
HOMO-LUMO gap (Hartree): 0.1501
Electronic spatial extent r2 (Bohr^2): 1553.121
Zero-point vibrational energy (Hartree): 0.097297
Internal energy at 0 K (Hartree): -473.836993
Internal energy at 298.15 K (Hartree): -473.827238
Enthalpy at 298.15 K (Hartree): -473.826294
Free energy at 298.15 K (Hartree): -473.873252
Heat capacity at 298.15 K (cal/mol K): 32.158
Atomization energy at 0 K (kcal/mol): -1458.4375925301
Atomization energy at 298.15 K (kcal/mol): -1464.7591181961
Atomization enthalpy at 298.15 K (kcal/mol): -1472.4630461891
Atomization free energy at 298.15 K (kcal/mol): -1364.542793351