Molecule SMILES: C1C=CC(=O)C=CCO1
Rotational constants A, B, C (GHz): 2.31033, 1.69142, 1.10849
Dipole moment mu (Debye): 4.1747
Isotropic polarizability alpha (Bohr^3): 78.67
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0565
HOMO-LUMO gap (Hartree): 0.1836
Electronic spatial extent r2 (Bohr^2): 1097.1849
Zero-point vibrational energy (Hartree): 0.136203
Internal energy at 0 K (Hartree): -421.827292
Internal energy at 298.15 K (Hartree): -421.819225
Enthalpy at 298.15 K (Hartree): -421.818281
Free energy at 298.15 K (Hartree): -421.861502
Heat capacity at 298.15 K (cal/mol K): 29.774
Atomization energy at 0 K (kcal/mol): -1737.2875319141
Atomization energy at 298.15 K (kcal/mol): -1747.3352060221
Atomization enthalpy at 298.15 K (kcal/mol): -1756.81812203
Atomization free energy at 298.15 K (kcal/mol): -1622.614654727