Molecule SMILES: C1C2COC12C1CCO1
Rotational constants A, B, C (GHz): 4.02506, 1.17532, 1.07281
Dipole moment mu (Debye): 0.5614
Isotropic polarizability alpha (Bohr^3): 75.4
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.057
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 1176.3902
Zero-point vibrational energy (Hartree): 0.159556
Internal energy at 0 K (Hartree): -422.957488
Internal energy at 298.15 K (Hartree): -422.949484
Enthalpy at 298.15 K (Hartree): -422.948539
Free energy at 298.15 K (Hartree): -422.990962
Heat capacity at 298.15 K (cal/mol K): 30.035
Atomization energy at 0 K (kcal/mol): -1818.6440737641
Atomization energy at 298.15 K (kcal/mol): -1830.508386427
Atomization enthalpy at 298.15 K (kcal/mol): -1841.176666936
Atomization free energy at 298.15 K (kcal/mol): -1690.1383881811