Molecule SMILES: C1CC2(C1)COCCO2
Rotational constants A, B, C (GHz): 3.25706, 1.33063, 1.18815
Dipole moment mu (Debye): 0.212
Isotropic polarizability alpha (Bohr^3): 78.39
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0892
HOMO-LUMO gap (Hartree): 0.3198
Electronic spatial extent r2 (Bohr^2): 1134.5145
Zero-point vibrational energy (Hartree): 0.184419
Internal energy at 0 K (Hartree): -424.215762
Internal energy at 298.15 K (Hartree): -424.207873
Enthalpy at 298.15 K (Hartree): -424.206929
Free energy at 298.15 K (Hartree): -424.247966
Heat capacity at 298.15 K (cal/mol K): 31.573
Atomization energy at 0 K (kcal/mol): -1980.3707133161
Atomization energy at 298.15 K (kcal/mol): -1994.0842950021
Atomization enthalpy at 298.15 K (kcal/mol): -2005.93919503
Atomization free energy at 298.15 K (kcal/mol): -1837.6971295311