Molecule SMILES: CC12CC1CCC(=O)O2
Rotational constants A, B, C (GHz): 2.56834, 1.57148, 1.19291
Dipole moment mu (Debye): 4.3218
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1092.5956
Zero-point vibrational energy (Hartree): 0.159737
Internal energy at 0 K (Hartree): -423.06544
Internal energy at 298.15 K (Hartree): -423.057304
Enthalpy at 298.15 K (Hartree): -423.056359
Free energy at 298.15 K (Hartree): -423.098019
Heat capacity at 298.15 K (cal/mol K): 31.735
Atomization energy at 0 K (kcal/mol): -1886.3849253321
Atomization energy at 298.15 K (kcal/mol): -1898.1664068071
Atomization enthalpy at 298.15 K (kcal/mol): -1908.834687316
Atomization free energy at 298.15 K (kcal/mol): -1757.3176191941