Molecule SMILES: CC1(C)CC2(CN2)C1=O
Rotational constants A, B, C (GHz): 2.69734, 1.28358, 1.17021
Dipole moment mu (Debye): 3.9606
Isotropic polarizability alpha (Bohr^3): 80.95
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1182.9543
Zero-point vibrational energy (Hartree): 0.169246
Internal energy at 0 K (Hartree): -403.135299
Internal energy at 298.15 K (Hartree): -403.125898
Enthalpy at 298.15 K (Hartree): -403.124953
Free energy at 298.15 K (Hartree): -403.169465
Heat capacity at 298.15 K (cal/mol K): 35.102
Atomization energy at 0 K (kcal/mol): -1917.951138068
Atomization energy at 298.15 K (kcal/mol): -1929.8273734021
Atomization enthalpy at 298.15 K (kcal/mol): -1941.088649916
Atomization free energy at 298.15 K (kcal/mol): -1783.1421245801