Molecule SMILES: C1CC=CC=CC(=O)C1
Rotational constants A, B, C (GHz): 2.35781, 1.65735, 1.11264
Dipole moment mu (Debye): 3.4319
Isotropic polarizability alpha (Bohr^3): 86.25
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0636
HOMO-LUMO gap (Hartree): 0.1735
Electronic spatial extent r2 (Bohr^2): 1114.7783
Zero-point vibrational energy (Hartree): 0.161488
Internal energy at 0 K (Hartree): -385.923725
Internal energy at 298.15 K (Hartree): -385.915863
Enthalpy at 298.15 K (Hartree): -385.914919
Free energy at 298.15 K (Hartree): -385.956044
Heat capacity at 298.15 K (cal/mol K): 30.873
Atomization energy at 0 K (kcal/mol): -1934.13334016
Atomization energy at 298.15 K (kcal/mol): -1946.0873866101
Atomization enthalpy at 298.15 K (kcal/mol): -1956.756294628
Atomization free energy at 298.15 K (kcal/mol): -1805.1589053541