Molecule SMILES: C1OC1C1OCC11CC1
Rotational constants A, B, C (GHz): 2.74628, 1.33254, 1.01054
Dipole moment mu (Debye): 0.8344
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0574
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1206.2889
Zero-point vibrational energy (Hartree): 0.158585
Internal energy at 0 K (Hartree): -422.96097
Internal energy at 298.15 K (Hartree): -422.952574
Enthalpy at 298.15 K (Hartree): -422.95163
Free energy at 298.15 K (Hartree): -422.994811
Heat capacity at 298.15 K (cal/mol K): 31.242
Atomization energy at 0 K (kcal/mol): -1820.829060102
Atomization energy at 298.15 K (kcal/mol): -1832.4473892371
Atomization enthalpy at 298.15 K (kcal/mol): -1843.1162972551
Atomization free energy at 298.15 K (kcal/mol): -1692.5536703221