Molecule SMILES: CCC1=CC(=O)CC1
Rotational constants A, B, C (GHz): 4.82936, 1.22192, 1.05673
Dipole moment mu (Debye): 4.1871
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.1938
Electronic spatial extent r2 (Bohr^2): 1142.6564
Zero-point vibrational energy (Hartree): 0.15403
Internal energy at 0 K (Hartree): -347.85666
Internal energy at 298.15 K (Hartree): -347.848541
Enthalpy at 298.15 K (Hartree): -347.847596
Free energy at 298.15 K (Hartree): -347.889923
Heat capacity at 298.15 K (cal/mol K): 29.514
Atomization energy at 0 K (kcal/mol): -1795.897500023
Atomization energy at 298.15 K (kcal/mol): -1806.8010964071
Atomization enthalpy at 298.15 K (kcal/mol): -1816.87700842
Atomization free energy at 298.15 K (kcal/mol): -1676.6425521181