Molecule SMILES: C1C=CC23CC=CC12O3
Rotational constants A, B, C (GHz): 3.35367, 1.79813, 1.48515
Dipole moment mu (Debye): 1.8607
Isotropic polarizability alpha (Bohr^3): 76.22
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 914.8055
Zero-point vibrational energy (Hartree): 0.137624
Internal energy at 0 K (Hartree): -384.681863
Internal energy at 298.15 K (Hartree): -384.675334
Enthalpy at 298.15 K (Hartree): -384.67439
Free energy at 298.15 K (Hartree): -384.712274
Heat capacity at 298.15 K (cal/mol K): 27.55
Atomization energy at 0 K (kcal/mol): -1782.7053783161
Atomization energy at 298.15 K (kcal/mol): -1793.7187887751
Atomization enthalpy at 298.15 K (kcal/mol): -1803.201704783
Atomization free energy at 298.15 K (kcal/mol): -1665.9046181101