Molecule SMILES: CC1C2(O)CC1(C2)C=O
Rotational constants A, B, C (GHz): 2.81357, 1.28007, 1.0741
Dipole moment mu (Debye): 2.2373
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1171.6498
Zero-point vibrational energy (Hartree): 0.157468
Internal energy at 0 K (Hartree): -422.989032
Internal energy at 298.15 K (Hartree): -422.980024
Enthalpy at 298.15 K (Hartree): -422.97908
Free energy at 298.15 K (Hartree): -423.022775
Heat capacity at 298.15 K (cal/mol K): 33.818
Atomization energy at 0 K (kcal/mol): -1838.4382176601
Atomization energy at 298.15 K (kcal/mol): -1849.672511287
Atomization enthalpy at 298.15 K (kcal/mol): -1860.341419305
Atomization free energy at 298.15 K (kcal/mol): -1710.1013319981