Molecule SMILES: CCC(O)C1(CN1)C=O
Rotational constants A, B, C (GHz): 2.14475, 1.36942, 0.9603
Dipole moment mu (Debye): 2.6435
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1282.4743
Zero-point vibrational energy (Hartree): 0.16893
Internal energy at 0 K (Hartree): -440.270033
Internal energy at 298.15 K (Hartree): -440.260048
Enthalpy at 298.15 K (Hartree): -440.259104
Free energy at 298.15 K (Hartree): -440.304985
Heat capacity at 298.15 K (cal/mol K): 36.328
Atomization energy at 0 K (kcal/mol): -1865.8220829111
Atomization energy at 298.15 K (kcal/mol): -1877.33122548
Atomization enthalpy at 298.15 K (kcal/mol): -1888.593129503
Atomization free energy at 298.15 K (kcal/mol): -1731.250267825