Molecule SMILES: O=CC12CC3CC1C2O3
Rotational constants A, B, C (GHz): 3.64053, 1.38613, 1.3355
Dipole moment mu (Debye): 2.9833
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 994.7441
Zero-point vibrational energy (Hartree): 0.137993
Internal energy at 0 K (Hartree): -421.838588
Internal energy at 298.15 K (Hartree): -421.831852
Enthalpy at 298.15 K (Hartree): -421.830908
Free energy at 298.15 K (Hartree): -421.869816
Heat capacity at 298.15 K (cal/mol K): 27.036
Atomization energy at 0 K (kcal/mol): -1744.3758735781
Atomization energy at 298.15 K (kcal/mol): -1755.2587621651
Atomization enthalpy at 298.15 K (kcal/mol): -1764.741678173
Atomization free energy at 298.15 K (kcal/mol): -1627.8317645531