Molecule SMILES: CCC1OCC11OC1C
Rotational constants A, B, C (GHz): 2.54533, 1.1878, 0.96565
Dipole moment mu (Debye): 1.8199
Isotropic polarizability alpha (Bohr^3): 79.27
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3255
Electronic spatial extent r2 (Bohr^2): 1334.5593
Zero-point vibrational energy (Hartree): 0.180223
Internal energy at 0 K (Hartree): -424.197246
Internal energy at 298.15 K (Hartree): -424.187554
Enthalpy at 298.15 K (Hartree): -424.18661
Free energy at 298.15 K (Hartree): -424.232097
Heat capacity at 298.15 K (cal/mol K): 35.342
Atomization energy at 0 K (kcal/mol): -1968.7517566721
Atomization energy at 298.15 K (kcal/mol): -1981.333939631
Atomization enthalpy at 298.15 K (kcal/mol): -1993.188839659
Atomization free energy at 298.15 K (kcal/mol): -1827.73918921