Molecule SMILES: CCc1c2n(cn1)CC2
Rotational constants A, B, C (GHz): 2.82193, 1.47294, 0.9918
Dipole moment mu (Debye): 3.6585
Isotropic polarizability alpha (Bohr^3): 83.13
HOMO energy (Hartree): -0.2065
LUMO energy (Hartree): 0.0444
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1204.88
Zero-point vibrational energy (Hartree): 0.16129
Internal energy at 0 K (Hartree): -382.081585
Internal energy at 298.15 K (Hartree): -382.073256
Enthalpy at 298.15 K (Hartree): -382.072311
Free energy at 298.15 K (Hartree): -382.115789
Heat capacity at 298.15 K (cal/mol K): 30.606
Atomization energy at 0 K (kcal/mol): -1872.3168010611
Atomization energy at 298.15 K (kcal/mol): -1883.9771732991
Atomization enthalpy at 298.15 K (kcal/mol): -1894.645453808
Atomization free energy at 298.15 K (kcal/mol): -1744.1650305541