Molecule SMILES: CC1CCC2C(C=O)N12
Rotational constants A, B, C (GHz): 2.26325, 1.47427, 1.19788
Dipole moment mu (Debye): 3.4843
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1137.853
Zero-point vibrational energy (Hartree): 0.171471
Internal energy at 0 K (Hartree): -403.141798
Internal energy at 298.15 K (Hartree): -403.133327
Enthalpy at 298.15 K (Hartree): -403.132383
Free energy at 298.15 K (Hartree): -403.174892
Heat capacity at 298.15 K (cal/mol K): 32.375
Atomization energy at 0 K (kcal/mol): -1922.0293190591
Atomization energy at 298.15 K (kcal/mol): -1934.4891377631
Atomization enthalpy at 298.15 K (kcal/mol): -1945.751041786
Atomization free energy at 298.15 K (kcal/mol): -1786.5476159231