Molecule SMILES: CC12C3C1C1=CC3C2=C1
Rotational constants A, B, C (GHz): 3.94557, 1.83165, 1.72017
Dipole moment mu (Debye): 0.9626
Isotropic polarizability alpha (Bohr^3): 81.91
HOMO energy (Hartree): -0.1958
LUMO energy (Hartree): -0.0449
HOMO-LUMO gap (Hartree): 0.1509
Electronic spatial extent r2 (Bohr^2): 852.4265
Zero-point vibrational energy (Hartree): 0.136049
Internal energy at 0 K (Hartree): -347.361488
Internal energy at 298.15 K (Hartree): -347.355067
Enthalpy at 298.15 K (Hartree): -347.354123
Free energy at 298.15 K (Hartree): -347.391701
Heat capacity at 298.15 K (cal/mol K): 27.194
Atomization energy at 0 K (kcal/mol): -1718.3430352041
Atomization energy at 298.15 K (kcal/mol): -1729.4248441441
Atomization enthalpy at 298.15 K (kcal/mol): -1738.907760152
Atomization free energy at 298.15 K (kcal/mol): -1601.6740518881