Molecule SMILES: C#CC12CN3CC(N1)C23
Rotational constants A, B, C (GHz): 4.08588, 1.42333, 1.25356
Dipole moment mu (Debye): 1.0037
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.2065
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1010.5533
Zero-point vibrational energy (Hartree): 0.137209
Internal energy at 0 K (Hartree): -380.754989
Internal energy at 298.15 K (Hartree): -380.747932
Enthalpy at 298.15 K (Hartree): -380.746988
Free energy at 298.15 K (Hartree): -380.786179
Heat capacity at 298.15 K (cal/mol K): 28.851
Atomization energy at 0 K (kcal/mol): -1667.7174916111
Atomization energy at 298.15 K (kcal/mol): -1678.3989498091
Atomization enthalpy at 298.15 K (kcal/mol): -1687.881865817
Atomization free energy at 298.15 K (kcal/mol): -1551.04537075