Molecule SMILES: CC#CCC1NC1C#C
Rotational constants A, B, C (GHz): 4.72215, 0.66091, 0.61174
Dipole moment mu (Debye): 1.6686
Isotropic polarizability alpha (Bohr^3): 88.64
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1827.7887
Zero-point vibrational energy (Hartree): 0.144978
Internal energy at 0 K (Hartree): -364.726269
Internal energy at 298.15 K (Hartree): -364.716088
Enthalpy at 298.15 K (Hartree): -364.715144
Free energy at 298.15 K (Hartree): -364.764321
Heat capacity at 298.15 K (cal/mol K): 35.47
Atomization energy at 0 K (kcal/mol): -1798.299604475
Atomization energy at 298.15 K (kcal/mol): -1807.9099048101
Atomization enthalpy at 298.15 K (kcal/mol): -1817.985816823
Atomization free energy at 298.15 K (kcal/mol): -1679.5560764051