Molecule SMILES: CC1=CC(O)CCC1=O
Rotational constants A, B, C (GHz): 2.69847, 1.31225, 0.92583
Dipole moment mu (Debye): 3.1698
Isotropic polarizability alpha (Bohr^3): 79.47
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.1916
Electronic spatial extent r2 (Bohr^2): 1256.6762
Zero-point vibrational energy (Hartree): 0.158887
Internal energy at 0 K (Hartree): -423.069293
Internal energy at 298.15 K (Hartree): -423.060314
Enthalpy at 298.15 K (Hartree): -423.05937
Free energy at 298.15 K (Hartree): -423.102949
Heat capacity at 298.15 K (cal/mol K): 33.675
Atomization energy at 0 K (kcal/mol): -1888.8027175091
Atomization energy at 298.15 K (kcal/mol): -1900.055208897
Atomization enthalpy at 298.15 K (kcal/mol): -1910.724116915
Atomization free energy at 298.15 K (kcal/mol): -1760.4112385641