Molecule SMILES: CC12OC3C1C1C2C31O
Rotational constants A, B, C (GHz): 3.53752, 1.57359, 1.47038
Dipole moment mu (Debye): 1.0449
Isotropic polarizability alpha (Bohr^3): 70.47
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 943.0792
Zero-point vibrational energy (Hartree): 0.13512
Internal energy at 0 K (Hartree): -421.742337
Internal energy at 298.15 K (Hartree): -421.735147
Enthalpy at 298.15 K (Hartree): -421.734202
Free energy at 298.15 K (Hartree): -421.773381
Heat capacity at 298.15 K (cal/mol K): 29.599
Atomization energy at 0 K (kcal/mol): -1683.9775048191
Atomization energy at 298.15 K (kcal/mol): -1694.57550432
Atomization enthalpy at 298.15 K (kcal/mol): -1704.057792819
Atomization free energy at 298.15 K (kcal/mol): -1567.3179341381