Molecule SMILES: CC12OC3C(CC13)C2=O
Rotational constants A, B, C (GHz): 2.39856, 2.09147, 1.61796
Dipole moment mu (Debye): 3.1961
Isotropic polarizability alpha (Bohr^3): 71.07
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 901.7721
Zero-point vibrational energy (Hartree): 0.13633
Internal energy at 0 K (Hartree): -421.801586
Internal energy at 298.15 K (Hartree): -421.794418
Enthalpy at 298.15 K (Hartree): -421.793474
Free energy at 298.15 K (Hartree): -421.832924
Heat capacity at 298.15 K (cal/mol K): 28.557
Atomization energy at 0 K (kcal/mol): -1721.1567855601
Atomization energy at 298.15 K (kcal/mol): -1731.7685902591
Atomization enthalpy at 298.15 K (kcal/mol): -1741.251506267
Atomization free energy at 298.15 K (kcal/mol): -1604.681702525