Molecule SMILES: OC1COC11C2CC1C2
Rotational constants A, B, C (GHz): 2.9308, 1.6386, 1.25347
Dipole moment mu (Debye): 2.2673
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.2987
Electronic spatial extent r2 (Bohr^2): 1034.7687
Zero-point vibrational energy (Hartree): 0.159828
Internal energy at 0 K (Hartree): -422.950328
Internal energy at 298.15 K (Hartree): -422.942589
Enthalpy at 298.15 K (Hartree): -422.941645
Free energy at 298.15 K (Hartree): -422.982604
Heat capacity at 298.15 K (cal/mol K): 30.496
Atomization energy at 0 K (kcal/mol): -1814.1511093241
Atomization energy at 298.15 K (kcal/mol): -1826.181711872
Atomization enthalpy at 298.15 K (kcal/mol): -1836.85061989
Atomization free energy at 298.15 K (kcal/mol): -1684.893667959