Molecule SMILES: CCC1OC2(C)C(O)C12
Rotational constants A, B, C (GHz): 2.83769, 1.19526, 1.03066
Dipole moment mu (Debye): 1.698
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 1282.1936
Zero-point vibrational energy (Hartree): 0.180994
Internal energy at 0 K (Hartree): -424.191782
Internal energy at 298.15 K (Hartree): -424.182329
Enthalpy at 298.15 K (Hartree): -424.181385
Free energy at 298.15 K (Hartree): -424.225737
Heat capacity at 298.15 K (cal/mol K): 35.881
Atomization energy at 0 K (kcal/mol): -1965.3230474961
Atomization energy at 298.15 K (kcal/mol): -1978.055205106
Atomization enthalpy at 298.15 K (kcal/mol): -1989.910105134
Atomization free energy at 298.15 K (kcal/mol): -1823.74823197