Molecule SMILES: CC1(O)C(OC1=O)C#N
Rotational constants A, B, C (GHz): 2.53274, 1.42203, 1.1751
Dipole moment mu (Debye): 4.6057
Isotropic polarizability alpha (Bohr^3): 62.8
HOMO energy (Hartree): -0.2856
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 1058.2631
Zero-point vibrational energy (Hartree): 0.098397
Internal energy at 0 K (Hartree): -473.847936
Internal energy at 298.15 K (Hartree): -473.839038
Enthalpy at 298.15 K (Hartree): -473.838094
Free energy at 298.15 K (Hartree): -473.881796
Heat capacity at 298.15 K (cal/mol K): 31.088
Atomization energy at 0 K (kcal/mol): -1465.3044235171
Atomization energy at 298.15 K (kcal/mol): -1472.1637243961
Atomization enthalpy at 298.15 K (kcal/mol): -1479.8676523891
Atomization free energy at 298.15 K (kcal/mol): -1369.904230247