Molecule SMILES: Cc1[nH]c2c(n1)c[nH]n2
Rotational constants A, B, C (GHz): 5.33603, 1.29871, 1.05134
Dipole moment mu (Debye): 1.1761
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2095
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1083.7692
Zero-point vibrational energy (Hartree): 0.116241
Internal energy at 0 K (Hartree): -413.026271
Internal energy at 298.15 K (Hartree): -413.019063
Enthalpy at 298.15 K (Hartree): -413.018119
Free energy at 298.15 K (Hartree): -413.057809
Heat capacity at 298.15 K (cal/mol K): 27.614
Atomization energy at 0 K (kcal/mol): -1540.741045461
Atomization energy at 298.15 K (kcal/mol): -1549.549389294
Atomization enthalpy at 298.15 K (kcal/mol): -1557.846313292
Atomization free energy at 298.15 K (kcal/mol): -1437.0420456661