Molecule SMILES: CCC1OC2CC(O)C12
Rotational constants A, B, C (GHz): 2.52062, 1.35266, 1.05318
Dipole moment mu (Debye): 0.5824
Isotropic polarizability alpha (Bohr^3): 77.97
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 1226.6474
Zero-point vibrational energy (Hartree): 0.182236
Internal energy at 0 K (Hartree): -424.190961
Internal energy at 298.15 K (Hartree): -424.181998
Enthalpy at 298.15 K (Hartree): -424.181054
Free energy at 298.15 K (Hartree): -424.224796
Heat capacity at 298.15 K (cal/mol K): 34.166
Atomization energy at 0 K (kcal/mol): -1964.8078626071
Atomization energy at 298.15 K (kcal/mol): -1977.8474996271
Atomization enthalpy at 298.15 K (kcal/mol): -1989.702399655
Atomization free energy at 298.15 K (kcal/mol): -1823.1577460011