Molecule SMILES: CC12CC1(C)C(=O)OC2
Rotational constants A, B, C (GHz): 2.46505, 1.7031, 1.22714
Dipole moment mu (Debye): 4.514
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1068.7736
Zero-point vibrational energy (Hartree): 0.158933
Internal energy at 0 K (Hartree): -423.074783
Internal energy at 298.15 K (Hartree): -423.06608
Enthalpy at 298.15 K (Hartree): -423.065135
Free energy at 298.15 K (Hartree): -423.107724
Heat capacity at 298.15 K (cal/mol K): 32.904
Atomization energy at 0 K (kcal/mol): -1892.2477419191
Atomization energy at 298.15 K (kcal/mol): -1903.6734257911
Atomization enthalpy at 298.15 K (kcal/mol): -1914.3417063
Atomization free energy at 298.15 K (kcal/mol): -1763.4075940391