Molecule SMILES: CC1=CC2C=CC1C2=O
Rotational constants A, B, C (GHz): 2.58496, 1.68071, 1.47879
Dipole moment mu (Debye): 2.6374
Isotropic polarizability alpha (Bohr^3): 78.53
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 979.0476
Zero-point vibrational energy (Hartree): 0.1368
Internal energy at 0 K (Hartree): -384.712696
Internal energy at 298.15 K (Hartree): -384.70537
Enthalpy at 298.15 K (Hartree): -384.704426
Free energy at 298.15 K (Hartree): -384.744205
Heat capacity at 298.15 K (cal/mol K): 29.263
Atomization energy at 0 K (kcal/mol): -1802.0533633131
Atomization energy at 298.15 K (kcal/mol): -1812.5666490991
Atomization enthalpy at 298.15 K (kcal/mol): -1822.049565107
Atomization free energy at 298.15 K (kcal/mol): -1685.9416079891