Molecule SMILES: CC1(C)COC2C(O)C12
Rotational constants A, B, C (GHz): 2.46648, 1.5751, 1.36651
Dipole moment mu (Debye): 0.9412
Isotropic polarizability alpha (Bohr^3): 76.8
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 1068.0548
Zero-point vibrational energy (Hartree): 0.181982
Internal energy at 0 K (Hartree): -424.210677
Internal energy at 298.15 K (Hartree): -424.201632
Enthalpy at 298.15 K (Hartree): -424.200688
Free energy at 298.15 K (Hartree): -424.243878
Heat capacity at 298.15 K (cal/mol K): 35.119
Atomization energy at 0 K (kcal/mol): -1977.179830051
Atomization energy at 298.15 K (kcal/mol): -1990.1680113331
Atomization enthalpy at 298.15 K (kcal/mol): -2002.0229113611
Atomization free energy at 298.15 K (kcal/mol): -1835.131872739