Molecule SMILES: CC1C2CCC(C2)C1C
Rotational constants A, B, C (GHz): 2.14467, 1.73911, 1.41801
Dipole moment mu (Debye): 0.1262
Isotropic polarizability alpha (Bohr^3): 90.3
HOMO energy (Hartree): -0.2746
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3477
Electronic spatial extent r2 (Bohr^2): 1113.4818
Zero-point vibrational energy (Hartree): 0.232662
Internal energy at 0 K (Hartree): -352.386431
Internal energy at 298.15 K (Hartree): -352.378008
Enthalpy at 298.15 K (Hartree): -352.377064
Free energy at 298.15 K (Hartree): -352.418848
Heat capacity at 298.15 K (cal/mol K): 34.983
Atomization energy at 0 K (kcal/mol): -2360.1335125351
Atomization energy at 298.15 K (kcal/mol): -2377.0674704091
Atomization enthalpy at 298.15 K (kcal/mol): -2391.294354457
Atomization free energy at 298.15 K (kcal/mol): -2191.3637119671