Molecule SMILES: CC(=O)C(=O)C#N
Rotational constants A, B, C (GHz): 4.84351, 2.1634, 1.50927
Dipole moment mu (Debye): 3.8243
Isotropic polarizability alpha (Bohr^3): 49.26
HOMO energy (Hartree): -0.2845
LUMO energy (Hartree): -0.1344
HOMO-LUMO gap (Hartree): 0.1501
Electronic spatial extent r2 (Bohr^2): 735.6062
Zero-point vibrational energy (Hartree): 0.063859
Internal energy at 0 K (Hartree): -359.339915
Internal energy at 298.15 K (Hartree): -359.332572
Enthalpy at 298.15 K (Hartree): -359.331628
Free energy at 298.15 K (Hartree): -359.372091
Heat capacity at 298.15 K (cal/mol K): 23.724
Atomization energy at 0 K (kcal/mol): -1091.2312484011
Atomization energy at 298.15 K (kcal/mol): -1095.51148729
Atomization enthalpy at 298.15 K (kcal/mol): -1100.844686281
Atomization free energy at 298.15 K (kcal/mol): -1026.655552229