Molecule SMILES: CC12OC1CC21CO1
Rotational constants A, B, C (GHz): 3.27967, 2.14981, 1.63614
Dipole moment mu (Debye): 0.3672
Isotropic polarizability alpha (Bohr^3): 64.55
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3289
Electronic spatial extent r2 (Bohr^2): 824.8832
Zero-point vibrational energy (Hartree): 0.128789
Internal energy at 0 K (Hartree): -383.680637
Internal energy at 298.15 K (Hartree): -383.673328
Enthalpy at 298.15 K (Hartree): -383.672383
Free energy at 298.15 K (Hartree): -383.711937
Heat capacity at 298.15 K (cal/mol K): 27.781
Atomization energy at 0 K (kcal/mol): -1549.108250467
Atomization energy at 298.15 K (kcal/mol): -1558.742396144
Atomization enthalpy at 298.15 K (kcal/mol): -1567.632316147
Atomization free energy at 298.15 K (kcal/mol): -1441.736440495