Molecule SMILES: OC12C3CC1(O)CC23
Rotational constants A, B, C (GHz): 2.86609, 2.35946, 1.98121
Dipole moment mu (Debye): 1.6692
Isotropic polarizability alpha (Bohr^3): 63.96
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.2947
Electronic spatial extent r2 (Bohr^2): 765.3187
Zero-point vibrational energy (Hartree): 0.129994
Internal energy at 0 K (Hartree): -383.677101
Internal energy at 298.15 K (Hartree): -383.669975
Enthalpy at 298.15 K (Hartree): -383.669031
Free energy at 298.15 K (Hartree): -383.707925
Heat capacity at 298.15 K (cal/mol K): 28.174
Atomization energy at 0 K (kcal/mol): -1546.8893786431
Atomization energy at 298.15 K (kcal/mol): -1556.638358467
Atomization enthalpy at 298.15 K (kcal/mol): -1565.528905979
Atomization free energy at 298.15 K (kcal/mol): -1439.218874387