Molecule SMILES: CC(C#C)C1CN1C
Rotational constants A, B, C (GHz): 2.8651, 1.64139, 1.16956
Dipole moment mu (Debye): 1.3126
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.05
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1073.1223
Zero-point vibrational energy (Hartree): 0.163085
Internal energy at 0 K (Hartree): -327.859954
Internal energy at 298.15 K (Hartree): -327.850783
Enthalpy at 298.15 K (Hartree): -327.849838
Free energy at 298.15 K (Hartree): -327.893575
Heat capacity at 298.15 K (cal/mol K): 33.71
Atomization energy at 0 K (kcal/mol): -1785.6935761741
Atomization energy at 298.15 K (kcal/mol): -1796.825585834
Atomization enthalpy at 298.15 K (kcal/mol): -1807.494493852
Atomization free energy at 298.15 K (kcal/mol): -1659.9257123581