Molecule SMILES: CC1COC2COC12C
Rotational constants A, B, C (GHz): 2.0601, 1.89163, 1.40957
Dipole moment mu (Debye): 0.9165
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.3163
Electronic spatial extent r2 (Bohr^2): 1051.5398
Zero-point vibrational energy (Hartree): 0.182788
Internal energy at 0 K (Hartree): -424.226488
Internal energy at 298.15 K (Hartree): -424.217897
Enthalpy at 298.15 K (Hartree): -424.216953
Free energy at 298.15 K (Hartree): -424.259228
Heat capacity at 298.15 K (cal/mol K): 33.399
Atomization energy at 0 K (kcal/mol): -1987.1013748501
Atomization energy at 298.15 K (kcal/mol): -2000.374445218
Atomization enthalpy at 298.15 K (kcal/mol): -2012.229345246
Atomization free energy at 298.15 K (kcal/mol): -1844.764135889