Molecule SMILES: C(=O)C(=O)C(=O)C#N
Rotational constants A, B, C (GHz): 4.8381, 1.33718, 1.04763
Dipole moment mu (Debye): 2.2742
Isotropic polarizability alpha (Bohr^3): 50.53
HOMO energy (Hartree): -0.2829
LUMO energy (Hartree): -0.166
HOMO-LUMO gap (Hartree): 0.1169
Electronic spatial extent r2 (Bohr^2): 978.303
Zero-point vibrational energy (Hartree): 0.045232
Internal energy at 0 K (Hartree): -433.340297
Internal energy at 298.15 K (Hartree): -433.332453
Enthalpy at 298.15 K (Hartree): -433.331509
Free energy at 298.15 K (Hartree): -433.374083
Heat capacity at 298.15 K (cal/mol K): 24.735
Atomization energy at 0 K (kcal/mol): -1051.2896730421
Atomization energy at 298.15 K (kcal/mol): -1054.366977178
Atomization enthalpy at 298.15 K (kcal/mol): -1059.106552655
Atomization free energy at 298.15 K (kcal/mol): -991.712086055