Molecule SMILES: N#CCC1NC1C1CN1
Rotational constants A, B, C (GHz): 3.96394, 0.89626, 0.83236
Dipole moment mu (Debye): 5.0163
Isotropic polarizability alpha (Bohr^3): 76.58
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 1394.5008
Zero-point vibrational energy (Hartree): 0.149295
Internal energy at 0 K (Hartree): -398.087241
Internal energy at 298.15 K (Hartree): -398.078686
Enthalpy at 298.15 K (Hartree): -398.077741
Free energy at 298.15 K (Hartree): -398.1213
Heat capacity at 298.15 K (cal/mol K): 31.318
Atomization energy at 0 K (kcal/mol): -1727.261820621
Atomization energy at 298.15 K (kcal/mol): -1737.891195572
Atomization enthalpy at 298.15 K (kcal/mol): -1747.966480076
Atomization free energy at 298.15 K (kcal/mol): -1605.396435276