Molecule SMILES: CCC#CCC1CN1
Rotational constants A, B, C (GHz): 7.34008, 0.70286, 0.67735
Dipole moment mu (Debye): 1.5488
Isotropic polarizability alpha (Bohr^3): 81.28
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0532
HOMO-LUMO gap (Hartree): 0.2947
Electronic spatial extent r2 (Bohr^2): 1712.4732
Zero-point vibrational energy (Hartree): 0.164901
Internal energy at 0 K (Hartree): -327.876502
Internal energy at 298.15 K (Hartree): -327.867214
Enthalpy at 298.15 K (Hartree): -327.86627
Free energy at 298.15 K (Hartree): -327.913144
Heat capacity at 298.15 K (cal/mol K): 32.284
Atomization energy at 0 K (kcal/mol): -1796.0775951061
Atomization energy at 298.15 K (kcal/mol): -1807.1361862131
Atomization enthalpy at 298.15 K (kcal/mol): -1817.80572174
Atomization free energy at 298.15 K (kcal/mol): -1672.205435979