Molecule SMILES: C1CC12CC(=O)COC2
Rotational constants A, B, C (GHz): 2.73723, 1.42302, 1.08435
Dipole moment mu (Debye): 2.8107
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1143.3889
Zero-point vibrational energy (Hartree): 0.159767
Internal energy at 0 K (Hartree): -423.033048
Internal energy at 298.15 K (Hartree): -423.025003
Enthalpy at 298.15 K (Hartree): -423.024059
Free energy at 298.15 K (Hartree): -423.065811
Heat capacity at 298.15 K (cal/mol K): 31.222
Atomization energy at 0 K (kcal/mol): -1866.0586538041
Atomization energy at 298.15 K (kcal/mol): -1877.8972385981
Atomization enthalpy at 298.15 K (kcal/mol): -1888.566146616
Atomization free energy at 298.15 K (kcal/mol): -1737.106809322