Molecule SMILES: C#CCNC1=NCCO1
Rotational constants A, B, C (GHz): 3.95742, 0.89265, 0.86456
Dipole moment mu (Debye): 1.3587
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 1394.5164
Zero-point vibrational energy (Hartree): 0.136451
Internal energy at 0 K (Hartree): -417.987302
Internal energy at 298.15 K (Hartree): -417.978367
Enthalpy at 298.15 K (Hartree): -417.977423
Free energy at 298.15 K (Hartree): -418.022664
Heat capacity at 298.15 K (cal/mol K): 31.563
Atomization energy at 0 K (kcal/mol): -1676.820137165
Atomization energy at 298.15 K (kcal/mol): -1686.322505952
Atomization enthalpy at 298.15 K (kcal/mol): -1695.80542196
Atomization free energy at 298.15 K (kcal/mol): -1562.50996018