Molecule SMILES: CC(O)C1=CCCC1
Rotational constants A, B, C (GHz): 3.96942, 1.28319, 1.22162
Dipole moment mu (Debye): 1.3313
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1108.1541
Zero-point vibrational energy (Hartree): 0.177189
Internal energy at 0 K (Hartree): -349.02239
Internal energy at 298.15 K (Hartree): -349.01376
Enthalpy at 298.15 K (Hartree): -349.012816
Free energy at 298.15 K (Hartree): -349.055677
Heat capacity at 298.15 K (cal/mol K): 32.093
Atomization energy at 0 K (kcal/mol): -1899.551946679
Atomization energy at 298.15 K (kcal/mol): -1911.911991452
Atomization enthalpy at 298.15 K (kcal/mol): -1923.174522984
Atomization free energy at 298.15 K (kcal/mol): -1766.941097218