Molecule SMILES: c1nnn(n1)CC2CC2
Rotational constants A, B, C (GHz): 4.94803, 0.9839, 0.90132
Dipole moment mu (Debye): 3.1496
Isotropic polarizability alpha (Bohr^3): 73.73
HOMO energy (Hartree): -0.2863
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 1293.3908
Zero-point vibrational energy (Hartree): 0.138277
Internal energy at 0 K (Hartree): -414.161067
Internal energy at 298.15 K (Hartree): -414.153339
Enthalpy at 298.15 K (Hartree): -414.152395
Free energy at 298.15 K (Hartree): -414.1949
Heat capacity at 298.15 K (cal/mol K): 27.897
Atomization energy at 0 K (kcal/mol): -1624.984128711
Atomization energy at 298.15 K (kcal/mol): -1635.2432733521
Atomization enthalpy at 298.15 K (kcal/mol): -1644.7261893601
Atomization free energy at 298.15 K (kcal/mol): -1509.3543002991