Molecule SMILES: CC(O)(C#N)C1CO1
Rotational constants A, B, C (GHz): 2.57779, 1.95618, 1.5733
Dipole moment mu (Debye): 3.4158
Isotropic polarizability alpha (Bohr^3): 60.88
HOMO energy (Hartree): -0.2849
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 876.109
Zero-point vibrational energy (Hartree): 0.116496
Internal energy at 0 K (Hartree): -399.781626
Internal energy at 298.15 K (Hartree): -399.773239
Enthalpy at 298.15 K (Hartree): -399.772294
Free energy at 298.15 K (Hartree): -399.81432
Heat capacity at 298.15 K (cal/mol K): 30.138
Atomization energy at 0 K (kcal/mol): -1463.875585524
Atomization energy at 298.15 K (kcal/mol): -1471.944096246
Atomization enthalpy at 298.15 K (kcal/mol): -1480.241020244
Atomization free energy at 298.15 K (kcal/mol): -1363.755897065