Molecule SMILES: CCC1=CC(O)CC1=O
Rotational constants A, B, C (GHz): 2.93448, 1.1306, 0.88716
Dipole moment mu (Debye): 2.0274
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.05
HOMO-LUMO gap (Hartree): 0.1904
Electronic spatial extent r2 (Bohr^2): 1336.9597
Zero-point vibrational energy (Hartree): 0.158563
Internal energy at 0 K (Hartree): -423.068777
Internal energy at 298.15 K (Hartree): -423.059516
Enthalpy at 298.15 K (Hartree): -423.058572
Free energy at 298.15 K (Hartree): -423.103562
Heat capacity at 298.15 K (cal/mol K): 33.87
Atomization energy at 0 K (kcal/mol): -1888.4789228651
Atomization energy at 298.15 K (kcal/mol): -1899.554456715
Atomization enthalpy at 298.15 K (kcal/mol): -1910.2233647331
Atomization free energy at 298.15 K (kcal/mol): -1760.7959015811