Molecule SMILES: COC1OC2CC1C2
Rotational constants A, B, C (GHz): 4.77395, 1.62599, 1.54595
Dipole moment mu (Debye): 0.8451
Isotropic polarizability alpha (Bohr^3): 67.87
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0996
HOMO-LUMO gap (Hartree): 0.3461
Electronic spatial extent r2 (Bohr^2): 897.9407
Zero-point vibrational energy (Hartree): 0.155145
Internal energy at 0 K (Hartree): -384.913766
Internal energy at 298.15 K (Hartree): -384.906761
Enthalpy at 298.15 K (Hartree): -384.905817
Free energy at 298.15 K (Hartree): -384.944986
Heat capacity at 298.15 K (cal/mol K): 27.127
Atomization energy at 0 K (kcal/mol): -1695.0561762141
Atomization energy at 298.15 K (kcal/mol): -1706.658190115
Atomization enthalpy at 298.15 K (kcal/mol): -1716.734729637
Atomization free energy at 298.15 K (kcal/mol): -1574.26320375