Molecule SMILES: CC1OC2C1C21CCO1
Rotational constants A, B, C (GHz): 4.59011, 1.06443, 1.03813
Dipole moment mu (Debye): 1.3927
Isotropic polarizability alpha (Bohr^3): 76
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1232.6116
Zero-point vibrational energy (Hartree): 0.158378
Internal energy at 0 K (Hartree): -422.958019
Internal energy at 298.15 K (Hartree): -422.949806
Enthalpy at 298.15 K (Hartree): -422.948862
Free energy at 298.15 K (Hartree): -422.990993
Heat capacity at 298.15 K (cal/mol K): 31.244
Atomization energy at 0 K (kcal/mol): -1818.977281043
Atomization energy at 298.15 K (kcal/mol): -1830.7104443251
Atomization enthalpy at 298.15 K (kcal/mol): -1841.379352343
Atomization free energy at 298.15 K (kcal/mol): -1690.1578409601