Molecule SMILES: O1C2C3C=CC=CC1C23
Rotational constants A, B, C (GHz): 2.74958, 2.09528, 1.47307
Dipole moment mu (Debye): 1.6746
Isotropic polarizability alpha (Bohr^3): 79.38
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.1696
Electronic spatial extent r2 (Bohr^2): 906.6044
Zero-point vibrational energy (Hartree): 0.138851
Internal energy at 0 K (Hartree): -384.65243
Internal energy at 298.15 K (Hartree): -384.646013
Enthalpy at 298.15 K (Hartree): -384.645069
Free energy at 298.15 K (Hartree): -384.682898
Heat capacity at 298.15 K (cal/mol K): 26.852
Atomization energy at 0 K (kcal/mol): -1764.235905919
Atomization energy at 298.15 K (kcal/mol): -1775.3195973861
Atomization enthalpy at 298.15 K (kcal/mol): -1784.802513394
Atomization free energy at 298.15 K (kcal/mol): -1647.4709137261