Molecule SMILES: CC1(C)OCC2(O)CC12
Rotational constants A, B, C (GHz): 2.82344, 1.35976, 1.27794
Dipole moment mu (Debye): 1.2021
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3194
Electronic spatial extent r2 (Bohr^2): 1120.1122
Zero-point vibrational energy (Hartree): 0.181013
Internal energy at 0 K (Hartree): -424.225502
Internal energy at 298.15 K (Hartree): -424.216411
Enthalpy at 298.15 K (Hartree): -424.215466
Free energy at 298.15 K (Hartree): -424.258335
Heat capacity at 298.15 K (cal/mol K): 36.061
Atomization energy at 0 K (kcal/mol): -1986.4826509761
Atomization energy at 298.15 K (kcal/mol): -1999.441966844
Atomization enthalpy at 298.15 K (kcal/mol): -2011.296239363
Atomization free energy at 298.15 K (kcal/mol): -1844.203770352