Molecule SMILES: c1c2c([nH]c1N)C=CC2
Rotational constants A, B, C (GHz): 4.95714, 1.21774, 0.98759
Dipole moment mu (Debye): 1.4045
Isotropic polarizability alpha (Bohr^3): 85.32
HOMO energy (Hartree): -0.1642
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.1725
Electronic spatial extent r2 (Bohr^2): 1165.4324
Zero-point vibrational energy (Hartree): 0.138845
Internal energy at 0 K (Hartree): -380.908807
Internal energy at 298.15 K (Hartree): -380.901146
Enthalpy at 298.15 K (Hartree): -380.900202
Free energy at 298.15 K (Hartree): -380.940766
Heat capacity at 298.15 K (cal/mol K): 30.114
Atomization energy at 0 K (kcal/mol): -1764.239670973
Atomization energy at 298.15 K (kcal/mol): -1774.542113735
Atomization enthalpy at 298.15 K (kcal/mol): -1784.025029743
Atomization free energy at 298.15 K (kcal/mol): -1648.050104533