Molecule SMILES: CC1C2CCC1(C)O2
Rotational constants A, B, C (GHz): 2.62946, 2.29837, 1.84558
Dipole moment mu (Debye): 1.6763
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0857
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 864.9729
Zero-point vibrational energy (Hartree): 0.177759
Internal energy at 0 K (Hartree): -349.001002
Internal energy at 298.15 K (Hartree): -348.99337
Enthalpy at 298.15 K (Hartree): -348.992426
Free energy at 298.15 K (Hartree): -349.032234
Heat capacity at 298.15 K (cal/mol K): 30.474
Atomization energy at 0 K (kcal/mol): -1886.1307841871
Atomization energy at 298.15 K (kcal/mol): -1899.1170829421
Atomization enthalpy at 298.15 K (kcal/mol): -1910.379614474
Atomization free energy at 298.15 K (kcal/mol): -1752.2304037311