Molecule SMILES: O=CCC12CC1C(=O)O2
Rotational constants A, B, C (GHz): 4.63739, 0.93079, 0.8525
Dipole moment mu (Debye): 2.6585
Isotropic polarizability alpha (Bohr^3): 66.66
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): -0.0407
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1296.7115
Zero-point vibrational energy (Hartree): 0.110483
Internal energy at 0 K (Hartree): -457.766519
Internal energy at 298.15 K (Hartree): -457.758376
Enthalpy at 298.15 K (Hartree): -457.757432
Free energy at 298.15 K (Hartree): -457.800595
Heat capacity at 298.15 K (cal/mol K): 29.049
Atomization energy at 0 K (kcal/mol): -1562.8186946081
Atomization energy at 298.15 K (kcal/mol): -1571.040945035
Atomization enthalpy at 298.15 K (kcal/mol): -1579.337869033
Atomization free energy at 298.15 K (kcal/mol): -1461.176669315