Molecule SMILES: CC12C3C1C1C3OC21
Rotational constants A, B, C (GHz): 4.02097, 2.4115, 2.09812
Dipole moment mu (Debye): 1.7497
Isotropic polarizability alpha (Bohr^3): 66.43
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.3251
Electronic spatial extent r2 (Bohr^2): 714.3088
Zero-point vibrational energy (Hartree): 0.131398
Internal energy at 0 K (Hartree): -346.52198
Internal energy at 298.15 K (Hartree): -346.516042
Enthalpy at 298.15 K (Hartree): -346.515098
Free energy at 298.15 K (Hartree): -346.551656
Heat capacity at 298.15 K (cal/mol K): 24.459
Atomization energy at 0 K (kcal/mol): -1586.225407817
Atomization energy at 298.15 K (kcal/mol): -1596.7204958421
Atomization enthalpy at 298.15 K (kcal/mol): -1605.611043354
Atomization free energy at 298.15 K (kcal/mol): -1478.090546901