Molecule SMILES: CC12CCC1(C)C(=O)O2
Rotational constants A, B, C (GHz): 2.15338, 1.64284, 1.48948
Dipole moment mu (Debye): 4.281
Isotropic polarizability alpha (Bohr^3): 74.89
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1039.947
Zero-point vibrational energy (Hartree): 0.158015
Internal energy at 0 K (Hartree): -423.058486
Internal energy at 298.15 K (Hartree): -423.049692
Enthalpy at 298.15 K (Hartree): -423.048748
Free energy at 298.15 K (Hartree): -423.091558
Heat capacity at 298.15 K (cal/mol K): 33.208
Atomization energy at 0 K (kcal/mol): -1882.0212277461
Atomization energy at 298.15 K (kcal/mol): -1893.3898082991
Atomization enthalpy at 298.15 K (kcal/mol): -1904.058716317
Atomization free energy at 298.15 K (kcal/mol): -1753.2632835451