Molecule SMILES: CC1OC2(C)C(O)CC12
Rotational constants A, B, C (GHz): 2.21079, 1.56841, 1.28923
Dipole moment mu (Debye): 2.6134
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0646
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 1126.3235
Zero-point vibrational energy (Hartree): 0.180728
Internal energy at 0 K (Hartree): -424.199365
Internal energy at 298.15 K (Hartree): -424.189995
Enthalpy at 298.15 K (Hartree): -424.189051
Free energy at 298.15 K (Hartree): -424.233486
Heat capacity at 298.15 K (cal/mol K): 35.65
Atomization energy at 0 K (kcal/mol): -1970.0814482431
Atomization energy at 298.15 K (kcal/mol): -1982.8656891001
Atomization enthalpy at 298.15 K (kcal/mol): -1994.720589128
Atomization free energy at 298.15 K (kcal/mol): -1828.6107992111