Molecule SMILES: CC12CC1C(=O)O2
Rotational constants A, B, C (GHz): 5.75701, 2.35071, 1.99359
Dipole moment mu (Debye): 4.4405
Isotropic polarizability alpha (Bohr^3): 54.23
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 658.0128
Zero-point vibrational energy (Hartree): 0.101312
Internal energy at 0 K (Hartree): -344.458979
Internal energy at 298.15 K (Hartree): -344.452841
Enthalpy at 298.15 K (Hartree): -344.451897
Free energy at 298.15 K (Hartree): -344.488754
Heat capacity at 298.15 K (cal/mol K): 22.959
Atomization energy at 0 K (kcal/mol): -1314.2065314071
Atomization energy at 298.15 K (kcal/mol): -1321.909204382
Atomization enthalpy at 298.15 K (kcal/mol): -1329.021391388
Atomization free energy at 298.15 K (kcal/mol): -1228.375850387