Molecule SMILES: C#CCC1NC1C1CN1
Rotational constants A, B, C (GHz): 4.02645, 0.88329, 0.82319
Dipole moment mu (Debye): 2.8921
Isotropic polarizability alpha (Bohr^3): 81.71
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0552
HOMO-LUMO gap (Hartree): 0.2927
Electronic spatial extent r2 (Bohr^2): 1436.08
Zero-point vibrational energy (Hartree): 0.159443
Internal energy at 0 K (Hartree): -381.978701
Internal energy at 298.15 K (Hartree): -381.969736
Enthalpy at 298.15 K (Hartree): -381.968792
Free energy at 298.15 K (Hartree): -382.013012
Heat capacity at 298.15 K (cal/mol K): 33.481
Atomization energy at 0 K (kcal/mol): -1807.756165105
Atomization energy at 298.15 K (kcal/mol): -1819.0174416191
Atomization enthalpy at 298.15 K (kcal/mol): -1829.686349637
Atomization free energy at 298.15 K (kcal/mol): -1679.671538061