Molecule SMILES: CC12CC1(C)CCC2
Rotational constants A, B, C (GHz): 2.59475, 2.26476, 1.55861
Dipole moment mu (Debye): 0.1388
Isotropic polarizability alpha (Bohr^3): 81.66
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3312
Electronic spatial extent r2 (Bohr^2): 947.1678
Zero-point vibrational energy (Hartree): 0.201268
Internal energy at 0 K (Hartree): -313.089395
Internal energy at 298.15 K (Hartree): -313.081193
Enthalpy at 298.15 K (Hartree): -313.080249
Free energy at 298.15 K (Hartree): -313.121054
Heat capacity at 298.15 K (cal/mol K): 32.866
Atomization energy at 0 K (kcal/mol): -2077.9314200731
Atomization energy at 298.15 K (kcal/mol): -2092.337771695
Atomization enthalpy at 298.15 K (kcal/mol): -2104.786295237
Atomization free energy at 298.15 K (kcal/mol): -1931.1840478601