Molecule SMILES: CC12C3C1C1OC3C2O1
Rotational constants A, B, C (GHz): 3.47863, 1.84642, 1.67802
Dipole moment mu (Debye): 2.3667
Isotropic polarizability alpha (Bohr^3): 68.85
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): 0.0905
HOMO-LUMO gap (Hartree): 0.3527
Electronic spatial extent r2 (Bohr^2): 861.5529
Zero-point vibrational energy (Hartree): 0.138358
Internal energy at 0 K (Hartree): -421.801537
Internal energy at 298.15 K (Hartree): -421.795351
Enthalpy at 298.15 K (Hartree): -421.794407
Free energy at 298.15 K (Hartree): -421.831812
Heat capacity at 298.15 K (cal/mol K): 26.083
Atomization energy at 0 K (kcal/mol): -1721.1260376191
Atomization energy at 298.15 K (kcal/mol): -1732.354056156
Atomization enthalpy at 298.15 K (kcal/mol): -1741.836972164
Atomization free energy at 298.15 K (kcal/mol): -1603.9839125171