Molecule SMILES: CC12OC(C1C#N)C2=O
Rotational constants A, B, C (GHz): 3.29722, 1.33075, 1.13125
Dipole moment mu (Debye): 2.1534
Isotropic polarizability alpha (Bohr^3): 67.53
HOMO energy (Hartree): -0.2773
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 1052.571
Zero-point vibrational energy (Hartree): 0.098784
Internal energy at 0 K (Hartree): -436.641818
Internal energy at 298.15 K (Hartree): -436.633752
Enthalpy at 298.15 K (Hartree): -436.632808
Free energy at 298.15 K (Hartree): -436.674541
Heat capacity at 298.15 K (cal/mol K): 29.265
Atomization energy at 0 K (kcal/mol): -1472.6393762181
Atomization energy at 298.15 K (kcal/mol): -1480.0213920941
Atomization enthalpy at 298.15 K (kcal/mol): -1487.725320087
Atomization free energy at 298.15 K (kcal/mol): -1376.7817288871