Molecule SMILES: CC1OC2CCOC12C
Rotational constants A, B, C (GHz): 2.10496, 1.73506, 1.52259
Dipole moment mu (Debye): 0.925
Isotropic polarizability alpha (Bohr^3): 77.63
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3249
Electronic spatial extent r2 (Bohr^2): 1048.5901
Zero-point vibrational energy (Hartree): 0.182387
Internal energy at 0 K (Hartree): -424.232157
Internal energy at 298.15 K (Hartree): -424.223456
Enthalpy at 298.15 K (Hartree): -424.222511
Free energy at 298.15 K (Hartree): -424.265037
Heat capacity at 298.15 K (cal/mol K): 33.607
Atomization energy at 0 K (kcal/mol): -1990.658723371
Atomization energy at 298.15 K (kcal/mol): -2003.8627677491
Atomization enthalpy at 298.15 K (kcal/mol): -2015.717040268
Atomization free energy at 298.15 K (kcal/mol): -1848.4093356701