Molecule SMILES: CC1(CN1C2CCC2)C
Rotational constants A, B, C (GHz): 3.25387, 0.98587, 0.92126
Dipole moment mu (Debye): 1.0718
Isotropic polarizability alpha (Bohr^3): 91.03
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 1442.3083
Zero-point vibrational energy (Hartree): 0.216312
Internal energy at 0 K (Hartree): -368.382057
Internal energy at 298.15 K (Hartree): -368.372199
Enthalpy at 298.15 K (Hartree): -368.371255
Free energy at 298.15 K (Hartree): -368.416892
Heat capacity at 298.15 K (cal/mol K): 37.593
Atomization energy at 0 K (kcal/mol): -2208.784616825
Atomization energy at 298.15 K (kcal/mol): -2223.9289190311
Atomization enthalpy at 298.15 K (kcal/mol): -2237.562807074
Atomization free energy at 298.15 K (kcal/mol): -2047.9095069861