Molecule SMILES: C#CC1C2NC1C21NC1
Rotational constants A, B, C (GHz): 5.00916, 1.09019, 1.00606
Dipole moment mu (Debye): 2.0902
Isotropic polarizability alpha (Bohr^3): 80.83
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0436
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 1185.6571
Zero-point vibrational energy (Hartree): 0.136296
Internal energy at 0 K (Hartree): -380.721414
Internal energy at 298.15 K (Hartree): -380.713766
Enthalpy at 298.15 K (Hartree): -380.712821
Free energy at 298.15 K (Hartree): -380.753327
Heat capacity at 298.15 K (cal/mol K): 30.358
Atomization energy at 0 K (kcal/mol): -1646.648876936
Atomization energy at 298.15 K (kcal/mol): -1656.9594773151
Atomization enthalpy at 298.15 K (kcal/mol): -1666.441765814
Atomization free energy at 298.15 K (kcal/mol): -1530.430445082