Molecule SMILES: OC1CC2CC3OC1C23
Rotational constants A, B, C (GHz): 2.67187, 1.90403, 1.54986
Dipole moment mu (Debye): 2.8637
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0546
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 927.2967
Zero-point vibrational energy (Hartree): 0.162254
Internal energy at 0 K (Hartree): -423.004092
Internal energy at 298.15 K (Hartree): -422.997251
Enthalpy at 298.15 K (Hartree): -422.996307
Free energy at 298.15 K (Hartree): -423.035612
Heat capacity at 298.15 K (cal/mol K): 28.392
Atomization energy at 0 K (kcal/mol): -1847.8885032001
Atomization energy at 298.15 K (kcal/mol): -1860.48260883
Atomization enthalpy at 298.15 K (kcal/mol): -1871.151516848
Atomization free energy at 298.15 K (kcal/mol): -1718.1566650311