Molecule SMILES: CC12C3CC1C(=O)OC23
Rotational constants A, B, C (GHz): 2.92609, 1.55085, 1.48343
Dipole moment mu (Debye): 4.5714
Isotropic polarizability alpha (Bohr^3): 71.25
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 972.003
Zero-point vibrational energy (Hartree): 0.137313
Internal energy at 0 K (Hartree): -421.841266
Internal energy at 298.15 K (Hartree): -421.83411
Enthalpy at 298.15 K (Hartree): -421.833166
Free energy at 298.15 K (Hartree): -421.872676
Heat capacity at 298.15 K (cal/mol K): 28.315
Atomization energy at 0 K (kcal/mol): -1746.0563426801
Atomization energy at 298.15 K (kcal/mol): -1756.6756774871
Atomization enthalpy at 298.15 K (kcal/mol): -1766.1585934951
Atomization free energy at 298.15 K (kcal/mol): -1629.6264402931