Molecule SMILES: C#CCC1NC1CC#C
Rotational constants A, B, C (GHz): 6.33664, 0.65611, 0.63321
Dipole moment mu (Debye): 1.6153
Isotropic polarizability alpha (Bohr^3): 84.98
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.049
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 1734.9352
Zero-point vibrational energy (Hartree): 0.144948
Internal energy at 0 K (Hartree): -364.714397
Internal energy at 298.15 K (Hartree): -364.70465
Enthalpy at 298.15 K (Hartree): -364.703706
Free energy at 298.15 K (Hartree): -364.749967
Heat capacity at 298.15 K (cal/mol K): 35.485
Atomization energy at 0 K (kcal/mol): -1790.849817627
Atomization energy at 298.15 K (kcal/mol): -1800.7324568681
Atomization enthalpy at 298.15 K (kcal/mol): -1810.808368881
Atomization free energy at 298.15 K (kcal/mol): -1670.5488122191