Molecule SMILES: CC1=CCc2c1nc[nH]2
Rotational constants A, B, C (GHz): 3.09707, 1.65446, 1.09292
Dipole moment mu (Debye): 3.4279
Isotropic polarizability alpha (Bohr^3): 81.13
HOMO energy (Hartree): -0.1892
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.1987
Electronic spatial extent r2 (Bohr^2): 1076.6522
Zero-point vibrational energy (Hartree): 0.1387
Internal energy at 0 K (Hartree): -380.920427
Internal energy at 298.15 K (Hartree): -380.912995
Enthalpy at 298.15 K (Hartree): -380.912051
Free energy at 298.15 K (Hartree): -380.952116
Heat capacity at 298.15 K (cal/mol K): 28.973
Atomization energy at 0 K (kcal/mol): -1771.5313255531
Atomization energy at 298.15 K (kcal/mol): -1781.9774678761
Atomization enthalpy at 298.15 K (kcal/mol): -1791.460383884
Atomization free energy at 298.15 K (kcal/mol): -1655.1723316831