Molecule SMILES: O=CC1=CCN2CCC12
Rotational constants A, B, C (GHz): 2.95216, 1.48119, 1.08795
Dipole moment mu (Debye): 2.949
Isotropic polarizability alpha (Bohr^3): 79.6
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): -0.06
HOMO-LUMO gap (Hartree): 0.1625
Electronic spatial extent r2 (Bohr^2): 1107.3204
Zero-point vibrational energy (Hartree): 0.149026
Internal energy at 0 K (Hartree): -401.945385
Internal energy at 298.15 K (Hartree): -401.937744
Enthalpy at 298.15 K (Hartree): -401.9368
Free energy at 298.15 K (Hartree): -401.977889
Heat capacity at 298.15 K (cal/mol K): 28.934
Atomization energy at 0 K (kcal/mol): -1799.121013756
Atomization energy at 298.15 K (kcal/mol): -1810.3245594421
Atomization enthalpy at 298.15 K (kcal/mol): -1820.400471455
Atomization free energy at 298.15 K (kcal/mol): -1676.6400420821