Molecule SMILES: CC1=CCc2c1cn[nH]2
Rotational constants A, B, C (GHz): 3.15903, 1.58776, 1.07064
Dipole moment mu (Debye): 2.3699
Isotropic polarizability alpha (Bohr^3): 80.9
HOMO energy (Hartree): -0.2011
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1091.4827
Zero-point vibrational energy (Hartree): 0.139063
Internal energy at 0 K (Hartree): -380.903726
Internal energy at 298.15 K (Hartree): -380.896388
Enthalpy at 298.15 K (Hartree): -380.895444
Free energy at 298.15 K (Hartree): -380.93529
Heat capacity at 298.15 K (cal/mol K): 28.741
Atomization energy at 0 K (kcal/mol): -1761.0512977441
Atomization energy at 298.15 K (kcal/mol): -1771.5564259131
Atomization enthalpy at 298.15 K (kcal/mol): -1781.039341921
Atomization free energy at 298.15 K (kcal/mol): -1644.6138652491