Molecule SMILES: COCC1(CCC1)O
Rotational constants A, B, C (GHz): 3.80378, 1.28801, 1.17513
Dipole moment mu (Debye): 2.0876
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3279
Electronic spatial extent r2 (Bohr^2): 1125.7673
Zero-point vibrational energy (Hartree): 0.176037
Internal energy at 0 K (Hartree): -386.120743
Internal energy at 298.15 K (Hartree): -386.111931
Enthalpy at 298.15 K (Hartree): -386.110987
Free energy at 298.15 K (Hartree): -386.15409
Heat capacity at 298.15 K (cal/mol K): 32.69
Atomization energy at 0 K (kcal/mol): -1824.593486593
Atomization energy at 298.15 K (kcal/mol): -1836.8386972191
Atomization enthalpy at 298.15 K (kcal/mol): -1848.101228751
Atomization free energy at 298.15 K (kcal/mol): -1691.7642640001