Molecule SMILES: CC1=CCn2c1ccn2
Rotational constants A, B, C (GHz): 3.23512, 1.65394, 1.10953
Dipole moment mu (Debye): 2.8436
Isotropic polarizability alpha (Bohr^3): 82.14
HOMO energy (Hartree): -0.2126
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.194
Electronic spatial extent r2 (Bohr^2): 1064.8496
Zero-point vibrational energy (Hartree): 0.138971
Internal energy at 0 K (Hartree): -380.910721
Internal energy at 298.15 K (Hartree): -380.90348
Enthalpy at 298.15 K (Hartree): -380.902536
Free energy at 298.15 K (Hartree): -380.942292
Heat capacity at 298.15 K (cal/mol K): 28.099
Atomization energy at 0 K (kcal/mol): -1765.440723199
Atomization energy at 298.15 K (kcal/mol): -1776.006719741
Atomization enthalpy at 298.15 K (kcal/mol): -1785.489635749
Atomization free energy at 298.15 K (kcal/mol): -1649.0076832671