Molecule SMILES: C(C#N)C(=O)C=O
Rotational constants A, B, C (GHz): 9.8734, 1.36893, 1.21113
Dipole moment mu (Debye): 4.818
Isotropic polarizability alpha (Bohr^3): 49.13
HOMO energy (Hartree): -0.2777
LUMO energy (Hartree): -0.1201
HOMO-LUMO gap (Hartree): 0.1575
Electronic spatial extent r2 (Bohr^2): 868.7572
Zero-point vibrational energy (Hartree): 0.063841
Internal energy at 0 K (Hartree): -359.328735
Internal energy at 298.15 K (Hartree): -359.321571
Enthalpy at 298.15 K (Hartree): -359.320626
Free energy at 298.15 K (Hartree): -359.360936
Heat capacity at 298.15 K (cal/mol K): 22.981
Atomization energy at 0 K (kcal/mol): -1084.215697781
Atomization energy at 298.15 K (kcal/mol): -1088.608260781
Atomization enthalpy at 298.15 K (kcal/mol): -1093.940832263
Atomization free energy at 298.15 K (kcal/mol): -1019.655689334