Molecule SMILES: c1cn2c(n1)C3(C2)CC3
Rotational constants A, B, C (GHz): 4.21763, 1.36008, 1.12862
Dipole moment mu (Debye): 3.6484
Isotropic polarizability alpha (Bohr^3): 80.54
HOMO energy (Hartree): -0.2091
LUMO energy (Hartree): 0.0414
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1080.2977
Zero-point vibrational energy (Hartree): 0.138545
Internal energy at 0 K (Hartree): -380.855092
Internal energy at 298.15 K (Hartree): -380.847896
Enthalpy at 298.15 K (Hartree): -380.846952
Free energy at 298.15 K (Hartree): -380.887235
Heat capacity at 298.15 K (cal/mol K): 27.759
Atomization energy at 0 K (kcal/mol): -1730.533025038
Atomization energy at 298.15 K (kcal/mol): -1741.1272594851
Atomization enthalpy at 298.15 K (kcal/mol): -1750.610175493
Atomization free energy at 298.15 K (kcal/mol): -1614.458920254