Molecule SMILES: Cc1c[nH]c2c1nc[nH]2
Rotational constants A, B, C (GHz): 3.26813, 1.6615, 1.10904
Dipole moment mu (Debye): 4.8282
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.1848
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1046.0348
Zero-point vibrational energy (Hartree): 0.126821
Internal energy at 0 K (Hartree): -396.975805
Internal energy at 298.15 K (Hartree): -396.967786
Enthalpy at 298.15 K (Hartree): -396.966842
Free energy at 298.15 K (Hartree): -397.008527
Heat capacity at 298.15 K (cal/mol K): 29.636
Atomization energy at 0 K (kcal/mol): -1657.677347611
Atomization energy at 298.15 K (kcal/mol): -1666.865961898
Atomization enthalpy at 298.15 K (kcal/mol): -1675.755881901
Atomization free energy at 298.15 K (kcal/mol): -1548.3439445051