Molecule SMILES: CC1CC2(CN2)C1C=O
Rotational constants A, B, C (GHz): 2.51876, 1.36752, 1.0065
Dipole moment mu (Debye): 3.5076
Isotropic polarizability alpha (Bohr^3): 79.7
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1225.5552
Zero-point vibrational energy (Hartree): 0.169504
Internal energy at 0 K (Hartree): -403.118872
Internal energy at 298.15 K (Hartree): -403.10961
Enthalpy at 298.15 K (Hartree): -403.108665
Free energy at 298.15 K (Hartree): -403.154439
Heat capacity at 298.15 K (cal/mol K): 33.914
Atomization energy at 0 K (kcal/mol): -1907.643047725
Atomization energy at 298.15 K (kcal/mol): -1919.60650681
Atomization enthalpy at 298.15 K (kcal/mol): -1930.867783324
Atomization free energy at 298.15 K (kcal/mol): -1773.7131743461