Molecule SMILES: CCc1ncn(n1)C
Rotational constants A, B, C (GHz): 5.73611, 1.29272, 1.14041
Dipole moment mu (Debye): 2.7245
Isotropic polarizability alpha (Bohr^3): 71.11
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1088.2595
Zero-point vibrational energy (Hartree): 0.143659
Internal energy at 0 K (Hartree): -360.082329
Internal energy at 298.15 K (Hartree): -360.074203
Enthalpy at 298.15 K (Hartree): -360.073259
Free energy at 298.15 K (Hartree): -360.115739
Heat capacity at 298.15 K (cal/mol K): 28.35
Atomization energy at 0 K (kcal/mol): -1628.027547361
Atomization energy at 298.15 K (kcal/mol): -1638.03694342
Atomization enthalpy at 298.15 K (kcal/mol): -1647.520486937
Atomization free energy at 298.15 K (kcal/mol): -1514.8820270801