Molecule SMILES: CC1C2CC1(O)C2(C)C
Rotational constants A, B, C (GHz): 2.38012, 1.38402, 1.31652
Dipole moment mu (Debye): 1.2125
Isotropic polarizability alpha (Bohr^3): 86.29
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3253
Electronic spatial extent r2 (Bohr^2): 1175.6757
Zero-point vibrational energy (Hartree): 0.203848
Internal energy at 0 K (Hartree): -388.243122
Internal energy at 298.15 K (Hartree): -388.233027
Enthalpy at 298.15 K (Hartree): -388.232083
Free energy at 298.15 K (Hartree): -388.277538
Heat capacity at 298.15 K (cal/mol K): 38.708
Atomization energy at 0 K (kcal/mol): -2133.8725924051
Atomization energy at 298.15 K (kcal/mol): -2147.9796222341
Atomization enthalpy at 298.15 K (kcal/mol): -2161.020514272
Atomization free energy at 298.15 K (kcal/mol): -1979.4721204281