Molecule SMILES: CCC1(CC(C)O)CO1
Rotational constants A, B, C (GHz): 2.87276, 0.966, 0.86649
Dipole moment mu (Debye): 3.1046
Isotropic polarizability alpha (Bohr^3): 81.96
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3289
Electronic spatial extent r2 (Bohr^2): 1487.9118
Zero-point vibrational energy (Hartree): 0.203577
Internal energy at 0 K (Hartree): -425.417226
Internal energy at 298.15 K (Hartree): -425.406809
Enthalpy at 298.15 K (Hartree): -425.405865
Free energy at 298.15 K (Hartree): -425.452827
Heat capacity at 298.15 K (cal/mol K): 38.897
Atomization energy at 0 K (kcal/mol): -2106.4485665781
Atomization energy at 298.15 K (kcal/mol): -2120.3529110001
Atomization enthalpy at 298.15 K (kcal/mol): -2133.3938030381
Atomization free energy at 298.15 K (kcal/mol): -1952.5356690941