Molecule SMILES: O=CC1(COCO1)C#N
Rotational constants A, B, C (GHz): 2.05065, 1.70868, 1.21818
Dipole moment mu (Debye): 2.5976
Isotropic polarizability alpha (Bohr^3): 62.57
HOMO energy (Hartree): -0.277
LUMO energy (Hartree): -0.0713
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1026.8667
Zero-point vibrational energy (Hartree): 0.099744
Internal energy at 0 K (Hartree): -473.822318
Internal energy at 298.15 K (Hartree): -473.814024
Enthalpy at 298.15 K (Hartree): -473.81308
Free energy at 298.15 K (Hartree): -473.856574
Heat capacity at 298.15 K (cal/mol K): 28.454
Atomization energy at 0 K (kcal/mol): -1449.2288979551
Atomization energy at 298.15 K (kcal/mol): -1456.46721427
Atomization enthalpy at 298.15 K (kcal/mol): -1464.171142263
Atomization free energy at 298.15 K (kcal/mol): -1354.0771982491