Molecule SMILES: CC1C(C)C2(CC2)C1O
Rotational constants A, B, C (GHz): 1.90376, 1.76101, 1.14064
Dipole moment mu (Debye): 1.5202
Isotropic polarizability alpha (Bohr^3): 85.03
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.3136
Electronic spatial extent r2 (Bohr^2): 1194.2392
Zero-point vibrational energy (Hartree): 0.204657
Internal energy at 0 K (Hartree): -388.271519
Internal energy at 298.15 K (Hartree): -388.261742
Enthalpy at 298.15 K (Hartree): -388.260797
Free energy at 298.15 K (Hartree): -388.305561
Heat capacity at 298.15 K (cal/mol K): 37.928
Atomization energy at 0 K (kcal/mol): -2151.6919654781
Atomization energy at 298.15 K (kcal/mol): -2165.9985431691
Atomization enthalpy at 298.15 K (kcal/mol): -2179.038807698
Atomization free energy at 298.15 K (kcal/mol): -1997.0568051351