Molecule SMILES: O=CC1COCC1C#N
Rotational constants A, B, C (GHz): 2.12937, 1.52957, 1.05005
Dipole moment mu (Debye): 3.8417
Isotropic polarizability alpha (Bohr^3): 69.52
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): -0.0443
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1130.8788
Zero-point vibrational energy (Hartree): 0.124448
Internal energy at 0 K (Hartree): -437.90295
Internal energy at 298.15 K (Hartree): -437.894544
Enthalpy at 298.15 K (Hartree): -437.8936
Free energy at 298.15 K (Hartree): -437.937247
Heat capacity at 298.15 K (cal/mol K): 29.388
Atomization energy at 0 K (kcal/mol): -1636.159436492
Atomization energy at 298.15 K (kcal/mol): -1645.105204796
Atomization enthalpy at 298.15 K (kcal/mol): -1653.995124799
Atomization free energy at 298.15 K (kcal/mol): -1527.918526555