Molecule SMILES: CC12C3C1C(O)C2C3O
Rotational constants A, B, C (GHz): 2.47259, 1.53814, 1.21985
Dipole moment mu (Debye): 2.6644
Isotropic polarizability alpha (Bohr^3): 74.82
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0634
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 1086.1233
Zero-point vibrational energy (Hartree): 0.158495
Internal energy at 0 K (Hartree): -422.968654
Internal energy at 298.15 K (Hartree): -422.960167
Enthalpy at 298.15 K (Hartree): -422.959223
Free energy at 298.15 K (Hartree): -423.001178
Heat capacity at 298.15 K (cal/mol K): 33.311
Atomization energy at 0 K (kcal/mol): -1825.6508392581
Atomization energy at 298.15 K (kcal/mol): -1837.2120650741
Atomization enthalpy at 298.15 K (kcal/mol): -1847.8809730921
Atomization free energy at 298.15 K (kcal/mol): -1696.549020125