Molecule SMILES: CC12C3CC1C(O3)C2=O
Rotational constants A, B, C (GHz): 2.58687, 2.01761, 1.46294
Dipole moment mu (Debye): 3.265
Isotropic polarizability alpha (Bohr^3): 71.64
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 923.6318
Zero-point vibrational energy (Hartree): 0.136516
Internal energy at 0 K (Hartree): -421.796781
Internal energy at 298.15 K (Hartree): -421.789587
Enthalpy at 298.15 K (Hartree): -421.788643
Free energy at 298.15 K (Hartree): -421.828204
Heat capacity at 298.15 K (cal/mol K): 28.495
Atomization energy at 0 K (kcal/mol): -1718.1416048151
Atomization energy at 298.15 K (kcal/mol): -1728.7370942801
Atomization enthalpy at 298.15 K (kcal/mol): -1738.220010288
Atomization free energy at 298.15 K (kcal/mol): -1601.7198600451