Molecule SMILES: OC1C=CC2CC=CC12
Rotational constants A, B, C (GHz): 2.68331, 1.75066, 1.25194
Dipole moment mu (Debye): 1.7656
Isotropic polarizability alpha (Bohr^3): 80.58
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1028.9299
Zero-point vibrational energy (Hartree): 0.161996
Internal energy at 0 K (Hartree): -385.911435
Internal energy at 298.15 K (Hartree): -385.904011
Enthalpy at 298.15 K (Hartree): -385.903067
Free energy at 298.15 K (Hartree): -385.943523
Heat capacity at 298.15 K (cal/mol K): 29.866
Atomization energy at 0 K (kcal/mol): -1926.42125455
Atomization energy at 298.15 K (kcal/mol): -1938.6501499421
Atomization enthalpy at 298.15 K (kcal/mol): -1949.31905796
Atomization free energy at 298.15 K (kcal/mol): -1797.3018651651