Molecule SMILES: OC12CC1C1OCC1C2
Rotational constants A, B, C (GHz): 3.49781, 1.43814, 1.24527
Dipole moment mu (Debye): 1.9099
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 1038.5898
Zero-point vibrational energy (Hartree): 0.160596
Internal energy at 0 K (Hartree): -422.998824
Internal energy at 298.15 K (Hartree): -422.991293
Enthalpy at 298.15 K (Hartree): -422.990349
Free energy at 298.15 K (Hartree): -423.030612
Heat capacity at 298.15 K (cal/mol K): 30.359
Atomization energy at 0 K (kcal/mol): -1844.5827857881
Atomization energy at 298.15 K (kcal/mol): -1856.7439102081
Atomization enthalpy at 298.15 K (kcal/mol): -1867.412818226
Atomization free energy at 298.15 K (kcal/mol): -1715.0191200311