Molecule SMILES: CC1N2CCC12CC=O
Rotational constants A, B, C (GHz): 3.54121, 1.02826, 0.93251
Dipole moment mu (Debye): 2.9728
Isotropic polarizability alpha (Bohr^3): 79.72
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1320.3721
Zero-point vibrational energy (Hartree): 0.169623
Internal energy at 0 K (Hartree): -403.114835
Internal energy at 298.15 K (Hartree): -403.105681
Enthalpy at 298.15 K (Hartree): -403.104737
Free energy at 298.15 K (Hartree): -403.149554
Heat capacity at 298.15 K (cal/mol K): 33.63
Atomization energy at 0 K (kcal/mol): -1905.1097938921
Atomization energy at 298.15 K (kcal/mol): -1917.1410239491
Atomization enthalpy at 298.15 K (kcal/mol): -1928.402927972
Atomization free energy at 298.15 K (kcal/mol): -1770.6477928811