Molecule SMILES: CC12C3C(C3C1O)C2O
Rotational constants A, B, C (GHz): 2.33022, 1.69316, 1.42941
Dipole moment mu (Debye): 2.1175
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 1010.7641
Zero-point vibrational energy (Hartree): 0.158643
Internal energy at 0 K (Hartree): -422.974839
Internal energy at 298.15 K (Hartree): -422.966485
Enthalpy at 298.15 K (Hartree): -422.965541
Free energy at 298.15 K (Hartree): -423.00707
Heat capacity at 298.15 K (cal/mol K): 33.265
Atomization energy at 0 K (kcal/mol): -1829.531982423
Atomization energy at 298.15 K (kcal/mol): -1841.1766669361
Atomization enthalpy at 298.15 K (kcal/mol): -1851.845574954
Atomization free energy at 298.15 K (kcal/mol): -1700.2463031531