Molecule SMILES: CC1C2CC3(CC3)C12C
Rotational constants A, B, C (GHz): 2.19237, 1.56715, 1.33606
Dipole moment mu (Debye): 0.2791
Isotropic polarizability alpha (Bohr^3): 90.01
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0911
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 1145.496
Zero-point vibrational energy (Hartree): 0.205102
Internal energy at 0 K (Hartree): -351.120866
Internal energy at 298.15 K (Hartree): -351.11164
Enthalpy at 298.15 K (Hartree): -351.110696
Free energy at 298.15 K (Hartree): -351.154062
Heat capacity at 298.15 K (cal/mol K): 36.417
Atomization energy at 0 K (kcal/mol): -2193.831704864
Atomization energy at 298.15 K (kcal/mol): -2208.4846675231
Atomization enthalpy at 298.15 K (kcal/mol): -2221.525559561
Atomization free energy at 298.15 K (kcal/mol): -2038.9216955791