Molecule SMILES: c1c2n(nn1)C3(C2)CC3
Rotational constants A, B, C (GHz): 4.17012, 1.4093, 1.15962
Dipole moment mu (Debye): 5.2422
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1039.455
Zero-point vibrational energy (Hartree): 0.126246
Internal energy at 0 K (Hartree): -396.872599
Internal energy at 298.15 K (Hartree): -396.86568
Enthalpy at 298.15 K (Hartree): -396.864736
Free energy at 298.15 K (Hartree): -396.904093
Heat capacity at 298.15 K (cal/mol K): 26.83
Atomization energy at 0 K (kcal/mol): -1592.914653757
Atomization energy at 298.15 K (kcal/mol): -1602.7935279441
Atomization enthalpy at 298.15 K (kcal/mol): -1611.683447947
Atomization free energy at 298.15 K (kcal/mol): -1482.8106695991