Molecule SMILES: C1C2CC3OCCOC123
Rotational constants A, B, C (GHz): 2.9375, 1.79828, 1.29787
Dipole moment mu (Debye): 0.4012
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0923
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 998.092
Zero-point vibrational energy (Hartree): 0.161346
Internal energy at 0 K (Hartree): -422.989821
Internal energy at 298.15 K (Hartree): -422.982772
Enthalpy at 298.15 K (Hartree): -422.981827
Free energy at 298.15 K (Hartree): -423.021022
Heat capacity at 298.15 K (cal/mol K): 28.99
Atomization energy at 0 K (kcal/mol): -1838.9333222611
Atomization energy at 298.15 K (kcal/mol): -1851.396906019
Atomization enthalpy at 298.15 K (kcal/mol): -1862.0651865281
Atomization free energy at 298.15 K (kcal/mol): -1709.001308721