Molecule SMILES: CC12C3CC(OC1=O)C23
Rotational constants A, B, C (GHz): 2.56528, 2.06159, 1.40366
Dipole moment mu (Debye): 4.463
Isotropic polarizability alpha (Bohr^3): 71.11
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 938.217
Zero-point vibrational energy (Hartree): 0.137302
Internal energy at 0 K (Hartree): -421.846434
Internal energy at 298.15 K (Hartree): -421.839309
Enthalpy at 298.15 K (Hartree): -421.838364
Free energy at 298.15 K (Hartree): -421.877761
Heat capacity at 298.15 K (cal/mol K): 28.306
Atomization energy at 0 K (kcal/mol): -1749.2993091921
Atomization energy at 298.15 K (kcal/mol): -1759.9380967781
Atomization enthalpy at 298.15 K (kcal/mol): -1769.4203852771
Atomization free energy at 298.15 K (kcal/mol): -1632.8173235581