Molecule SMILES: CC1C=CC2=COC=C12
Rotational constants A, B, C (GHz): 3.2113, 1.57929, 1.12225
Dipole moment mu (Debye): 1.1309
Isotropic polarizability alpha (Bohr^3): 81.37
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.1993
Electronic spatial extent r2 (Bohr^2): 1064.6795
Zero-point vibrational energy (Hartree): 0.138401
Internal energy at 0 K (Hartree): -384.726042
Internal energy at 298.15 K (Hartree): -384.718961
Enthalpy at 298.15 K (Hartree): -384.718017
Free energy at 298.15 K (Hartree): -384.757391
Heat capacity at 298.15 K (cal/mol K): 28.33
Atomization energy at 0 K (kcal/mol): -1810.4280984271
Atomization energy at 298.15 K (kcal/mol): -1821.0951239181
Atomization enthalpy at 298.15 K (kcal/mol): -1830.578039926
Atomization free energy at 298.15 K (kcal/mol): -1694.2159416631