Molecule SMILES: COC(=O)C(C)(O)C#N
Rotational constants A, B, C (GHz): 2.31576, 1.26091, 1.14073
Dipole moment mu (Debye): 3.6135
Isotropic polarizability alpha (Bohr^3): 65.93
HOMO energy (Hartree): -0.2866
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1173.2149
Zero-point vibrational energy (Hartree): 0.120822
Internal energy at 0 K (Hartree): -475.059012
Internal energy at 298.15 K (Hartree): -475.04884
Enthalpy at 298.15 K (Hartree): -475.047896
Free energy at 298.15 K (Hartree): -475.09488
Heat capacity at 298.15 K (cal/mol K): 34.829
Atomization energy at 0 K (kcal/mol): -1597.4138932871
Atomization energy at 298.15 K (kcal/mol): -1605.250853188
Atomization enthalpy at 298.15 K (kcal/mol): -1614.140773191
Atomization free energy at 298.15 K (kcal/mol): -1489.902776317