Molecule SMILES: C1C(CO1)(C(=O)C#N)O
Rotational constants A, B, C (GHz): 3.14948, 1.2528, 1.06865
Dipole moment mu (Debye): 1.6565
Isotropic polarizability alpha (Bohr^3): 63.21
HOMO energy (Hartree): -0.2753
LUMO energy (Hartree): -0.1055
HOMO-LUMO gap (Hartree): 0.1698
Electronic spatial extent r2 (Bohr^2): 1097.2657
Zero-point vibrational energy (Hartree): 0.09835
Internal energy at 0 K (Hartree): -473.802347
Internal energy at 298.15 K (Hartree): -473.79353
Enthalpy at 298.15 K (Hartree): -473.792586
Free energy at 298.15 K (Hartree): -473.837244
Heat capacity at 298.15 K (cal/mol K): 30.381
Atomization energy at 0 K (kcal/mol): -1436.6969157161
Atomization energy at 298.15 K (kcal/mol): -1443.607044824
Atomization enthalpy at 298.15 K (kcal/mol): -1451.310972817
Atomization free energy at 298.15 K (kcal/mol): -1341.947449279