Molecule SMILES: CC12CN1C(CC=O)C2
Rotational constants A, B, C (GHz): 4.78296, 0.83954, 0.79533
Dipole moment mu (Debye): 3.7851
Isotropic polarizability alpha (Bohr^3): 80.25
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1478.7872
Zero-point vibrational energy (Hartree): 0.169335
Internal energy at 0 K (Hartree): -403.116499
Internal energy at 298.15 K (Hartree): -403.107303
Enthalpy at 298.15 K (Hartree): -403.106359
Free energy at 298.15 K (Hartree): -403.15126
Heat capacity at 298.15 K (cal/mol K): 33.766
Atomization energy at 0 K (kcal/mol): -1906.153968868
Atomization energy at 298.15 K (kcal/mol): -1918.1588435471
Atomization enthalpy at 298.15 K (kcal/mol): -1929.42074757
Atomization free energy at 298.15 K (kcal/mol): -1771.718323235