Molecule SMILES: OC1CC11COCCO1
Rotational constants A, B, C (GHz): 3.32799, 1.25982, 1.07461
Dipole moment mu (Debye): 1.4717
Isotropic polarizability alpha (Bohr^3): 72.11
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1157.5733
Zero-point vibrational energy (Hartree): 0.159609
Internal energy at 0 K (Hartree): -460.132501
Internal energy at 298.15 K (Hartree): -460.124335
Enthalpy at 298.15 K (Hartree): -460.12339
Free energy at 298.15 K (Hartree): -460.16495
Heat capacity at 298.15 K (cal/mol K): 31.994
Atomization energy at 0 K (kcal/mol): -1791.7904536181
Atomization energy at 298.15 K (kcal/mol): -1803.552482314
Atomization enthalpy at 298.15 K (kcal/mol): -1814.220762823
Atomization free energy at 298.15 K (kcal/mol): -1662.385547638