Molecule SMILES: O=C1CC2CC3C(O2)C13
Rotational constants A, B, C (GHz): 2.96276, 1.77812, 1.54395
Dipole moment mu (Debye): 3.0919
Isotropic polarizability alpha (Bohr^3): 70.73
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 903.93
Zero-point vibrational energy (Hartree): 0.138952
Internal energy at 0 K (Hartree): -421.854835
Internal energy at 298.15 K (Hartree): -421.84845
Enthalpy at 298.15 K (Hartree): -421.847506
Free energy at 298.15 K (Hartree): -421.88556
Heat capacity at 298.15 K (cal/mol K): 26.54
Atomization energy at 0 K (kcal/mol): -1754.5710123011
Atomization energy at 298.15 K (kcal/mol): -1765.6741565471
Atomization enthalpy at 298.15 K (kcal/mol): -1775.157072555
Atomization free energy at 298.15 K (kcal/mol): -1637.711266249