Molecule SMILES: CN1CC2(CN2)C1CO
Rotational constants A, B, C (GHz): 2.32879, 1.3818, 0.97846
Dipole moment mu (Debye): 3.1947
Isotropic polarizability alpha (Bohr^3): 79.89
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 1263.7307
Zero-point vibrational energy (Hartree): 0.182484
Internal energy at 0 K (Hartree): -420.343488
Internal energy at 298.15 K (Hartree): -420.33415
Enthalpy at 298.15 K (Hartree): -420.333205
Free energy at 298.15 K (Hartree): -420.377844
Heat capacity at 298.15 K (cal/mol K): 34.947
Atomization energy at 0 K (kcal/mol): -1899.644818011
Atomization energy at 298.15 K (kcal/mol): -1912.4485116471
Atomization enthalpy at 298.15 K (kcal/mol): -1924.302784166
Atomization free energy at 298.15 K (kcal/mol): -1757.961443428