Molecule SMILES: C1CC12CC(=O)OC2
Rotational constants A, B, C (GHz): 4.78729, 1.54744, 1.34127
Dipole moment mu (Debye): 4.3927
Isotropic polarizability alpha (Bohr^3): 64.52
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 921.8894
Zero-point vibrational energy (Hartree): 0.131634
Internal energy at 0 K (Hartree): -383.774169
Internal energy at 298.15 K (Hartree): -383.7673
Enthalpy at 298.15 K (Hartree): -383.766355
Free energy at 298.15 K (Hartree): -383.805411
Heat capacity at 298.15 K (cal/mol K): 26.256
Atomization energy at 0 K (kcal/mol): -1607.800422255
Atomization energy at 298.15 K (kcal/mol): -1617.710671892
Atomization enthalpy at 298.15 K (kcal/mol): -1626.600591895
Atomization free energy at 298.15 K (kcal/mol): -1500.392216761