Molecule SMILES: CC1C2C3CC(C3)C12C
Rotational constants A, B, C (GHz): 2.26051, 1.86448, 1.35445
Dipole moment mu (Debye): 0.0773
Isotropic polarizability alpha (Bohr^3): 89.06
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0885
HOMO-LUMO gap (Hartree): 0.3264
Electronic spatial extent r2 (Bohr^2): 1083.788
Zero-point vibrational energy (Hartree): 0.207973
Internal energy at 0 K (Hartree): -351.115938
Internal energy at 298.15 K (Hartree): -351.107781
Enthalpy at 298.15 K (Hartree): -351.106837
Free energy at 298.15 K (Hartree): -351.148005
Heat capacity at 298.15 K (cal/mol K): 33.677
Atomization energy at 0 K (kcal/mol): -2190.7393405121
Atomization energy at 298.15 K (kcal/mol): -2206.0631102921
Atomization enthalpy at 298.15 K (kcal/mol): -2219.10400233
Atomization free energy at 298.15 K (kcal/mol): -2035.1208735661