Molecule SMILES: CC1CC2(C1)CC(=O)O2
Rotational constants A, B, C (GHz): 5.54679, 0.87536, 0.86825
Dipole moment mu (Debye): 4.4277
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.271
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 1389.1417
Zero-point vibrational energy (Hartree): 0.158799
Internal energy at 0 K (Hartree): -423.055883
Internal energy at 298.15 K (Hartree): -423.047547
Enthalpy at 298.15 K (Hartree): -423.046602
Free energy at 298.15 K (Hartree): -423.089044
Heat capacity at 298.15 K (cal/mol K): 31.957
Atomization energy at 0 K (kcal/mol): -1880.3878218191
Atomization energy at 298.15 K (kcal/mol): -1892.0438014941
Atomization enthalpy at 298.15 K (kcal/mol): -1902.712082003
Atomization free energy at 298.15 K (kcal/mol): -1751.6857259191