Molecule SMILES: OC12CC3C(C13)C2=O
Rotational constants A, B, C (GHz): 3.20776, 2.6593, 1.8436
Dipole moment mu (Debye): 2.7413
Isotropic polarizability alpha (Bohr^3): 60.93
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 722.1482
Zero-point vibrational energy (Hartree): 0.107359
Internal energy at 0 K (Hartree): -382.507699
Internal energy at 298.15 K (Hartree): -382.501423
Enthalpy at 298.15 K (Hartree): -382.500478
Free energy at 298.15 K (Hartree): -382.537782
Heat capacity at 298.15 K (cal/mol K): 25.01
Atomization energy at 0 K (kcal/mol): -1440.9307189391
Atomization energy at 298.15 K (kcal/mol): -1449.4359759251
Atomization enthalpy at 298.15 K (kcal/mol): -1457.139903918
Atomization free energy at 298.15 K (kcal/mol): -1346.1661922861