Molecule SMILES: C#CCNc1cnon1
Rotational constants A, B, C (GHz): 3.61659, 1.04264, 0.95614
Dipole moment mu (Debye): 4.4092
Isotropic polarizability alpha (Bohr^3): 68.38
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1215.0063
Zero-point vibrational energy (Hartree): 0.100534
Internal energy at 0 K (Hartree): -432.777129
Internal energy at 298.15 K (Hartree): -432.769101
Enthalpy at 298.15 K (Hartree): -432.768157
Free energy at 298.15 K (Hartree): -432.81111
Heat capacity at 298.15 K (cal/mol K): 28.831
Atomization energy at 0 K (kcal/mol): -1396.673136678
Atomization energy at 298.15 K (kcal/mol): -1404.078370387
Atomization enthalpy at 298.15 K (kcal/mol): -1411.78229838
Atomization free energy at 298.15 K (kcal/mol): -1301.244705503