Molecule SMILES: C1OC1C1CC2OCC12
Rotational constants A, B, C (GHz): 3.68747, 1.138, 1.00737
Dipole moment mu (Debye): 1.6889
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 1211.4089
Zero-point vibrational energy (Hartree): 0.159908
Internal energy at 0 K (Hartree): -422.959204
Internal energy at 298.15 K (Hartree): -422.951376
Enthalpy at 298.15 K (Hartree): -422.950432
Free energy at 298.15 K (Hartree): -422.992626
Heat capacity at 298.15 K (cal/mol K): 29.592
Atomization energy at 0 K (kcal/mol): -1819.7208792081
Atomization energy at 298.15 K (kcal/mol): -1831.6956334551
Atomization enthalpy at 298.15 K (kcal/mol): -1842.364541473
Atomization free energy at 298.15 K (kcal/mol): -1691.1825631571