Molecule SMILES: CC1C2C3CC1(O)CC23
Rotational constants A, B, C (GHz): 2.36074, 1.97767, 1.51914
Dipole moment mu (Debye): 1.2854
Isotropic polarizability alpha (Bohr^3): 79.94
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.3249
Electronic spatial extent r2 (Bohr^2): 979.0059
Zero-point vibrational energy (Hartree): 0.18487
Internal energy at 0 K (Hartree): -387.105592
Internal energy at 298.15 K (Hartree): -387.097941
Enthalpy at 298.15 K (Hartree): -387.096997
Free energy at 298.15 K (Hartree): -387.136943
Heat capacity at 298.15 K (cal/mol K): 32.197
Atomization energy at 0 K (kcal/mol): -2047.9138995491
Atomization energy at 298.15 K (kcal/mol): -2061.7774558861
Atomization enthalpy at 298.15 K (kcal/mol): -2073.632355914
Atomization free energy at 298.15 K (kcal/mol): -1904.961074259