Molecule SMILES: CC1C2CCC(=O)CN12
Rotational constants A, B, C (GHz): 2.52777, 1.47526, 1.27059
Dipole moment mu (Debye): 2.4813
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.1989
Electronic spatial extent r2 (Bohr^2): 1093.4923
Zero-point vibrational energy (Hartree): 0.171762
Internal energy at 0 K (Hartree): -403.148884
Internal energy at 298.15 K (Hartree): -403.140461
Enthalpy at 298.15 K (Hartree): -403.139517
Free energy at 298.15 K (Hartree): -403.182451
Heat capacity at 298.15 K (cal/mol K): 32.285
Atomization energy at 0 K (kcal/mol): -1926.4758478331
Atomization energy at 298.15 K (kcal/mol): -1938.9657869691
Atomization enthalpy at 298.15 K (kcal/mol): -1950.227690992
Atomization free energy at 298.15 K (kcal/mol): -1791.2909564541