Molecule SMILES: CC(=O)C1=CCCCC1
Rotational constants A, B, C (GHz): 3.19451, 1.11395, 0.85955
Dipole moment mu (Debye): 3.0447
Isotropic polarizability alpha (Bohr^3): 86.68
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.1971
Electronic spatial extent r2 (Bohr^2): 1377.8533
Zero-point vibrational energy (Hartree): 0.183207
Internal energy at 0 K (Hartree): -387.141106
Internal energy at 298.15 K (Hartree): -387.132162
Enthalpy at 298.15 K (Hartree): -387.131218
Free energy at 298.15 K (Hartree): -387.175101
Heat capacity at 298.15 K (cal/mol K): 33.879
Atomization energy at 0 K (kcal/mol): -2070.199254175
Atomization energy at 298.15 K (kcal/mol): -2083.251441375
Atomization enthalpy at 298.15 K (kcal/mol): -2095.106341403
Atomization free energy at 298.15 K (kcal/mol): -1928.905562681