Molecule SMILES: CC1(C)C2CC1C(=O)O2
Rotational constants A, B, C (GHz): 2.83107, 1.5839, 1.36482
Dipole moment mu (Debye): 4.4051
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1020.9368
Zero-point vibrational energy (Hartree): 0.15959
Internal energy at 0 K (Hartree): -423.048505
Internal energy at 298.15 K (Hartree): -423.040493
Enthalpy at 298.15 K (Hartree): -423.039549
Free energy at 298.15 K (Hartree): -423.08059
Heat capacity at 298.15 K (cal/mol K): 31.729
Atomization energy at 0 K (kcal/mol): -1875.7580604171
Atomization energy at 298.15 K (kcal/mol): -1887.6173530081
Atomization enthalpy at 298.15 K (kcal/mol): -1898.2862610261
Atomization free energy at 298.15 K (kcal/mol): -1746.3807648331