Molecule SMILES: CC12C3C4C5C(C1N25)N34
Rotational constants A, B, C (GHz): 3.44157, 2.06059, 1.77142
Dipole moment mu (Debye): 0.3874
Isotropic polarizability alpha (Bohr^3): 72.14
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): 0.0493
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 825.9339
Zero-point vibrational energy (Hartree): 0.138357
Internal energy at 0 K (Hartree): -380.785593
Internal energy at 298.15 K (Hartree): -380.779511
Enthalpy at 298.15 K (Hartree): -380.778567
Free energy at 298.15 K (Hartree): -380.815632
Heat capacity at 298.15 K (cal/mol K): 25.911
Atomization energy at 0 K (kcal/mol): -1686.9217770471
Atomization energy at 298.15 K (kcal/mol): -1698.2150565201
Atomization enthalpy at 298.15 K (kcal/mol): -1707.697972528
Atomization free energy at 298.15 K (kcal/mol): -1569.5273933271