Molecule SMILES: CC12C3C1C1=CC2=CC31
Rotational constants A, B, C (GHz): 2.44575, 2.20601, 1.7639
Dipole moment mu (Debye): 2.5857
Isotropic polarizability alpha (Bohr^3): 88.03
HOMO energy (Hartree): -0.1828
LUMO energy (Hartree): -0.0602
HOMO-LUMO gap (Hartree): 0.1226
Electronic spatial extent r2 (Bohr^2): 871.1093
Zero-point vibrational energy (Hartree): 0.135491
Internal energy at 0 K (Hartree): -347.442438
Internal energy at 298.15 K (Hartree): -347.435146
Enthalpy at 298.15 K (Hartree): -347.434202
Free energy at 298.15 K (Hartree): -347.473495
Heat capacity at 298.15 K (cal/mol K): 29.399
Atomization energy at 0 K (kcal/mol): -1769.139888754
Atomization energy at 298.15 K (kcal/mol): -1779.675137355
Atomization enthalpy at 298.15 K (kcal/mol): -1789.158053363
Atomization free energy at 298.15 K (kcal/mol): -1653.0005230341