Molecule SMILES: CC1CCC2OCOC12
Rotational constants A, B, C (GHz): 2.55688, 1.6899, 1.24901
Dipole moment mu (Debye): 1.4446
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1075.9524
Zero-point vibrational energy (Hartree): 0.18494
Internal energy at 0 K (Hartree): -424.249516
Internal energy at 298.15 K (Hartree): -424.241418
Enthalpy at 298.15 K (Hartree): -424.240474
Free energy at 298.15 K (Hartree): -424.282718
Heat capacity at 298.15 K (cal/mol K): 31.243
Atomization energy at 0 K (kcal/mol): -2001.5516521021
Atomization energy at 298.15 K (kcal/mol): -2015.1340844071
Atomization enthalpy at 298.15 K (kcal/mol): -2026.9889844351
Atomization free energy at 298.15 K (kcal/mol): -1859.504322299