Molecule SMILES: CC1COC2COCC12
Rotational constants A, B, C (GHz): 2.62851, 1.57939, 1.13996
Dipole moment mu (Debye): 1.8705
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 1123.3516
Zero-point vibrational energy (Hartree): 0.185246
Internal energy at 0 K (Hartree): -424.238379
Internal energy at 298.15 K (Hartree): -424.230356
Enthalpy at 298.15 K (Hartree): -424.229412
Free energy at 298.15 K (Hartree): -424.271122
Heat capacity at 298.15 K (cal/mol K): 31.182
Atomization energy at 0 K (kcal/mol): -1994.5630843691
Atomization energy at 298.15 K (kcal/mol): -2008.192579849
Atomization enthalpy at 298.15 K (kcal/mol): -2020.0474798771
Atomization free energy at 298.15 K (kcal/mol): -1852.227727935