Molecule SMILES: CC1(C)CC2(CC2O)C1
Rotational constants A, B, C (GHz): 3.05768, 1.08884, 0.97301
Dipole moment mu (Debye): 1.3515
Isotropic polarizability alpha (Bohr^3): 86.44
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 1345.1284
Zero-point vibrational energy (Hartree): 0.203234
Internal energy at 0 K (Hartree): -388.268218
Internal energy at 298.15 K (Hartree): -388.258038
Enthalpy at 298.15 K (Hartree): -388.257094
Free energy at 298.15 K (Hartree): -388.303361
Heat capacity at 298.15 K (cal/mol K): 38.611
Atomization energy at 0 K (kcal/mol): -2149.6205582691
Atomization energy at 298.15 K (kcal/mol): -2163.6742498331
Atomization enthalpy at 298.15 K (kcal/mol): -2176.715141871
Atomization free energy at 298.15 K (kcal/mol): -1995.6762853351