Molecule SMILES: CC(C#C)C1NC1C#C
Rotational constants A, B, C (GHz): 2.18944, 1.24498, 0.94927
Dipole moment mu (Debye): 1.4185
Isotropic polarizability alpha (Bohr^3): 84.03
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 1296.6383
Zero-point vibrational energy (Hartree): 0.14481
Internal energy at 0 K (Hartree): -364.71671
Internal energy at 298.15 K (Hartree): -364.707043
Enthalpy at 298.15 K (Hartree): -364.706099
Free energy at 298.15 K (Hartree): -364.751432
Heat capacity at 298.15 K (cal/mol K): 35.951
Atomization energy at 0 K (kcal/mol): -1792.301245944
Atomization energy at 298.15 K (kcal/mol): -1802.2340859051
Atomization enthalpy at 298.15 K (kcal/mol): -1812.309997918
Atomization free energy at 298.15 K (kcal/mol): -1671.4681129041