Molecule SMILES: C#CCC#CCC1CN1
Rotational constants A, B, C (GHz): 4.97254, 0.55571, 0.54187
Dipole moment mu (Debye): 1.419
Isotropic polarizability alpha (Bohr^3): 86.54
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 2046.6583
Zero-point vibrational energy (Hartree): 0.145874
Internal energy at 0 K (Hartree): -364.715886
Internal energy at 298.15 K (Hartree): -364.7061
Enthalpy at 298.15 K (Hartree): -364.705155
Free energy at 298.15 K (Hartree): -364.75266
Heat capacity at 298.15 K (cal/mol K): 34.595
Atomization energy at 0 K (kcal/mol): -1791.7841785281
Atomization energy at 298.15 K (kcal/mol): -1801.6423449181
Atomization enthalpy at 298.15 K (kcal/mol): -1811.717629422
Atomization free energy at 298.15 K (kcal/mol): -1672.2386939561