Molecule SMILES: CC12CC1C(=O)CCO2
Rotational constants A, B, C (GHz): 2.628, 1.5363, 1.17879
Dipole moment mu (Debye): 2.1929
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1096.7841
Zero-point vibrational energy (Hartree): 0.159252
Internal energy at 0 K (Hartree): -423.043726
Internal energy at 298.15 K (Hartree): -423.035504
Enthalpy at 298.15 K (Hartree): -423.034559
Free energy at 298.15 K (Hartree): -423.076369
Heat capacity at 298.15 K (cal/mol K): 32.024
Atomization energy at 0 K (kcal/mol): -1872.7591949061
Atomization energy at 298.15 K (kcal/mol): -1884.4867106071
Atomization enthalpy at 298.15 K (kcal/mol): -1895.154991116
Atomization free energy at 298.15 K (kcal/mol): -1743.7320493441