Molecule SMILES: C1Cc2c([nH]nn2)C=C1
Rotational constants A, B, C (GHz): 3.64967, 1.58762, 1.13649
Dipole moment mu (Debye): 4.4403
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.1845
Electronic spatial extent r2 (Bohr^2): 1020.0859
Zero-point vibrational energy (Hartree): 0.128582
Internal energy at 0 K (Hartree): -396.951131
Internal energy at 298.15 K (Hartree): -396.944508
Enthalpy at 298.15 K (Hartree): -396.943564
Free energy at 298.15 K (Hartree): -396.982078
Heat capacity at 298.15 K (cal/mol K): 26.351
Atomization energy at 0 K (kcal/mol): -1642.194190545
Atomization energy at 298.15 K (kcal/mol): -1652.258807396
Atomization enthalpy at 298.15 K (kcal/mol): -1661.148727399
Atomization free energy at 298.15 K (kcal/mol): -1531.7469589641