Molecule SMILES: CCn1ccc(=O)cc1
Rotational constants A, B, C (GHz): 4.43285, 1.00167, 0.88454
Dipole moment mu (Debye): 7.0512
Isotropic polarizability alpha (Bohr^3): 84.04
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 1330.2263
Zero-point vibrational energy (Hartree): 0.14951
Internal energy at 0 K (Hartree): -402.009499
Internal energy at 298.15 K (Hartree): -402.001282
Enthalpy at 298.15 K (Hartree): -402.000337
Free energy at 298.15 K (Hartree): -402.042879
Heat capacity at 298.15 K (cal/mol K): 30.876
Atomization energy at 0 K (kcal/mol): -1839.353125782
Atomization energy at 298.15 K (kcal/mol): -1850.1952262841
Atomization enthalpy at 298.15 K (kcal/mol): -1860.270510788
Atomization free energy at 298.15 K (kcal/mol): -1717.4218519921