Molecule SMILES: OC1(CCC2OC2)CC1
Rotational constants A, B, C (GHz): 3.41966, 1.00427, 0.9103
Dipole moment mu (Debye): 3.2231
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 1366.4556
Zero-point vibrational energy (Hartree): 0.181509
Internal energy at 0 K (Hartree): -424.189867
Internal energy at 298.15 K (Hartree): -424.180707
Enthalpy at 298.15 K (Hartree): -424.179763
Free energy at 298.15 K (Hartree): -424.224368
Heat capacity at 298.15 K (cal/mol K): 34.956
Atomization energy at 0 K (kcal/mol): -1964.121367761
Atomization energy at 298.15 K (kcal/mol): -1977.037385508
Atomization enthalpy at 298.15 K (kcal/mol): -1988.892285536
Atomization free energy at 298.15 K (kcal/mol): -1822.8891721491