Molecule SMILES: CC12C=CC(C=C1)C2=O
Rotational constants A, B, C (GHz): 2.34679, 1.9475, 1.73737
Dipole moment mu (Debye): 2.3613
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 907.3266
Zero-point vibrational energy (Hartree): 0.136318
Internal energy at 0 K (Hartree): -384.709605
Internal energy at 298.15 K (Hartree): -384.702208
Enthalpy at 298.15 K (Hartree): -384.701264
Free energy at 298.15 K (Hartree): -384.741007
Heat capacity at 298.15 K (cal/mol K): 29.747
Atomization energy at 0 K (kcal/mol): -1800.1137329941
Atomization energy at 298.15 K (kcal/mol): -1810.5824656411
Atomization enthalpy at 298.15 K (kcal/mol): -1820.065381649
Atomization free energy at 298.15 K (kcal/mol): -1683.9348342071