Molecule SMILES: O1C2C3C=CC=CC2C13
Rotational constants A, B, C (GHz): 3.36653, 1.73181, 1.30094
Dipole moment mu (Debye): 1.6791
Isotropic polarizability alpha (Bohr^3): 79.52
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.1786
Electronic spatial extent r2 (Bohr^2): 960.7416
Zero-point vibrational energy (Hartree): 0.138973
Internal energy at 0 K (Hartree): -384.626976
Internal energy at 298.15 K (Hartree): -384.62064
Enthalpy at 298.15 K (Hartree): -384.619695
Free energy at 298.15 K (Hartree): -384.657451
Heat capacity at 298.15 K (cal/mol K): 26.574
Atomization energy at 0 K (kcal/mol): -1748.2632918331
Atomization energy at 298.15 K (kcal/mol): -1759.397811529
Atomization enthalpy at 298.15 K (kcal/mol): -1768.880100028
Atomization free energy at 298.15 K (kcal/mol): -1631.502692203