Molecule SMILES: CC1=CCC2OCC12C
Rotational constants A, B, C (GHz): 2.182, 1.76552, 1.34371
Dipole moment mu (Debye): 1.8756
Isotropic polarizability alpha (Bohr^3): 83.74
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1081.7041
Zero-point vibrational energy (Hartree): 0.182559
Internal energy at 0 K (Hartree): -387.097948
Internal energy at 298.15 K (Hartree): -387.089276
Enthalpy at 298.15 K (Hartree): -387.088332
Free energy at 298.15 K (Hartree): -387.130773
Heat capacity at 298.15 K (cal/mol K): 33.59
Atomization energy at 0 K (kcal/mol): -2043.117220753
Atomization energy at 298.15 K (kcal/mol): -2056.3400904011
Atomization enthalpy at 298.15 K (kcal/mol): -2068.194990429
Atomization free energy at 298.15 K (kcal/mol): -1901.089343729