Molecule SMILES: C1CC1OCC2(CC2)O
Rotational constants A, B, C (GHz): 4.3317, 0.79511, 0.77161
Dipole moment mu (Debye): 1.7751
Isotropic polarizability alpha (Bohr^3): 80.06
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.3297
Electronic spatial extent r2 (Bohr^2): 1576.7198
Zero-point vibrational energy (Hartree): 0.180689
Internal energy at 0 K (Hartree): -424.182249
Internal energy at 298.15 K (Hartree): -424.172766
Enthalpy at 298.15 K (Hartree): -424.171822
Free energy at 298.15 K (Hartree): -424.217463
Heat capacity at 298.15 K (cal/mol K): 35.695
Atomization energy at 0 K (kcal/mol): -1959.3410041991
Atomization energy at 298.15 K (kcal/mol): -1972.054336539
Atomization enthalpy at 298.15 K (kcal/mol): -1983.909236567
Atomization free energy at 298.15 K (kcal/mol): -1818.556222504