Molecule SMILES: C1C=CC=CCOC1=O
Rotational constants A, B, C (GHz): 2.59608, 1.645, 1.13451
Dipole moment mu (Debye): 3.9771
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.041
HOMO-LUMO gap (Hartree): 0.1927
Electronic spatial extent r2 (Bohr^2): 1066.2323
Zero-point vibrational energy (Hartree): 0.137498
Internal energy at 0 K (Hartree): -421.854595
Internal energy at 298.15 K (Hartree): -421.846951
Enthalpy at 298.15 K (Hartree): -421.846007
Free energy at 298.15 K (Hartree): -421.886818
Heat capacity at 298.15 K (cal/mol K): 29.361
Atomization energy at 0 K (kcal/mol): -1754.4204101411
Atomization energy at 298.15 K (kcal/mol): -1764.733520556
Atomization enthalpy at 298.15 K (kcal/mol): -1774.216436564
Atomization free energy at 298.15 K (kcal/mol): -1638.500672571