Molecule SMILES: CC1(C)CC1(O)C1CO1
Rotational constants A, B, C (GHz): 2.82088, 1.2073, 1.07556
Dipole moment mu (Debye): 1.305
Isotropic polarizability alpha (Bohr^3): 79.75
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3205
Electronic spatial extent r2 (Bohr^2): 1241.6976
Zero-point vibrational energy (Hartree): 0.180016
Internal energy at 0 K (Hartree): -424.19399
Internal energy at 298.15 K (Hartree): -424.184327
Enthalpy at 298.15 K (Hartree): -424.183383
Free energy at 298.15 K (Hartree): -424.227928
Heat capacity at 298.15 K (cal/mol K): 37.004
Atomization energy at 0 K (kcal/mol): -1966.7085873681
Atomization energy at 298.15 K (kcal/mol): -1979.3089680881
Atomization enthalpy at 298.15 K (kcal/mol): -1991.163868116
Atomization free energy at 298.15 K (kcal/mol): -1825.1231041891