Molecule SMILES: O=CC1(CO1)C(=O)C#N
Rotational constants A, B, C (GHz): 2.30916, 1.6225, 1.09145
Dipole moment mu (Debye): 4.4379
Isotropic polarizability alpha (Bohr^3): 61.56
HOMO energy (Hartree): -0.2875
LUMO energy (Hartree): -0.107
HOMO-LUMO gap (Hartree): 0.1804
Electronic spatial extent r2 (Bohr^2): 1042.2189
Zero-point vibrational energy (Hartree): 0.074062
Internal energy at 0 K (Hartree): -472.606876
Internal energy at 298.15 K (Hartree): -472.598357
Enthalpy at 298.15 K (Hartree): -472.597412
Free energy at 298.15 K (Hartree): -472.641522
Heat capacity at 298.15 K (cal/mol K): 28.616
Atomization energy at 0 K (kcal/mol): -1314.3797238911
Atomization energy at 298.15 K (kcal/mol): -1319.6997451931
Atomization enthalpy at 298.15 K (kcal/mol): -1326.2170536671
Atomization free energy at 298.15 K (kcal/mol): -1232.843714467