Molecule SMILES: CC1OCOC2CC12C
Rotational constants A, B, C (GHz): 2.13849, 1.8467, 1.25305
Dipole moment mu (Debye): 1.8865
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3302
Electronic spatial extent r2 (Bohr^2): 1091.6871
Zero-point vibrational energy (Hartree): 0.182671
Internal energy at 0 K (Hartree): -424.220843
Internal energy at 298.15 K (Hartree): -424.212211
Enthalpy at 298.15 K (Hartree): -424.211267
Free energy at 298.15 K (Hartree): -424.253546
Heat capacity at 298.15 K (cal/mol K): 33.892
Atomization energy at 0 K (kcal/mol): -1983.5590865451
Atomization energy at 298.15 K (kcal/mol): -1996.806429044
Atomization enthalpy at 298.15 K (kcal/mol): -2008.661329072
Atomization free energy at 298.15 K (kcal/mol): -1841.198629751