Molecule SMILES: C1CC=CC=C(C1)C=O
Rotational constants A, B, C (GHz): 3.24491, 1.16011, 0.88515
Dipole moment mu (Debye): 3.6786
Isotropic polarizability alpha (Bohr^3): 91.83
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0692
HOMO-LUMO gap (Hartree): 0.1639
Electronic spatial extent r2 (Bohr^2): 1296.5397
Zero-point vibrational energy (Hartree): 0.16102
Internal energy at 0 K (Hartree): -385.929219
Internal energy at 298.15 K (Hartree): -385.921089
Enthalpy at 298.15 K (Hartree): -385.920144
Free energy at 298.15 K (Hartree): -385.962276
Heat capacity at 298.15 K (cal/mol K): 30.964
Atomization energy at 0 K (kcal/mol): -1937.580874606
Atomization energy at 298.15 K (kcal/mol): -1949.3667486441
Atomization enthalpy at 298.15 K (kcal/mol): -1960.035029153
Atomization free energy at 298.15 K (kcal/mol): -1809.069541442