Molecule SMILES: C1C=CC=C(C=C1)C=O
Rotational constants A, B, C (GHz): 3.45479, 1.23267, 0.95337
Dipole moment mu (Debye): 3.632
Isotropic polarizability alpha (Bohr^3): 88.43
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): -0.0703
HOMO-LUMO gap (Hartree): 0.1622
Electronic spatial extent r2 (Bohr^2): 1202.0909
Zero-point vibrational energy (Hartree): 0.137251
Internal energy at 0 K (Hartree): -384.726572
Internal energy at 298.15 K (Hartree): -384.718921
Enthalpy at 298.15 K (Hartree): -384.717977
Free energy at 298.15 K (Hartree): -384.758717
Heat capacity at 298.15 K (cal/mol K): 29.455
Atomization energy at 0 K (kcal/mol): -1810.760678197
Atomization energy at 298.15 K (kcal/mol): -1821.070023558
Atomization enthalpy at 298.15 K (kcal/mol): -1830.552939566
Atomization free energy at 298.15 K (kcal/mol): -1695.048018597