Molecule SMILES: CC1CC2(C)OC2CO1
Rotational constants A, B, C (GHz): 2.74534, 1.41037, 1.06894
Dipole moment mu (Debye): 2.4451
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3373
Electronic spatial extent r2 (Bohr^2): 1201.4412
Zero-point vibrational energy (Hartree): 0.182133
Internal energy at 0 K (Hartree): -424.228486
Internal energy at 298.15 K (Hartree): -424.219741
Enthalpy at 298.15 K (Hartree): -424.218797
Free energy at 298.15 K (Hartree): -424.261438
Heat capacity at 298.15 K (cal/mol K): 34.069
Atomization energy at 0 K (kcal/mol): -1988.355137832
Atomization energy at 298.15 K (kcal/mol): -2001.5315718141
Atomization enthalpy at 298.15 K (kcal/mol): -2013.386471842
Atomization free energy at 298.15 K (kcal/mol): -1846.1509307791