Molecule SMILES: CCC1(C)C(O)C1OC
Rotational constants A, B, C (GHz): 1.96945, 1.22216, 1.15842
Dipole moment mu (Debye): 2.3818
Isotropic polarizability alpha (Bohr^3): 82.28
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 1308.7043
Zero-point vibrational energy (Hartree): 0.202818
Internal energy at 0 K (Hartree): -425.401137
Internal energy at 298.15 K (Hartree): -425.390198
Enthalpy at 298.15 K (Hartree): -425.389254
Free energy at 298.15 K (Hartree): -425.436689
Heat capacity at 298.15 K (cal/mol K): 40.029
Atomization energy at 0 K (kcal/mol): -2096.3525742771
Atomization energy at 298.15 K (kcal/mol): -2109.9293590011
Atomization enthalpy at 298.15 K (kcal/mol): -2122.970251039
Atomization free energy at 298.15 K (kcal/mol): -1942.4089288521