Molecule SMILES: C#CC#CC1NC1C#C
Rotational constants A, B, C (GHz): 3.07002, 0.87138, 0.70847
Dipole moment mu (Debye): 1.8734
Isotropic polarizability alpha (Bohr^3): 91.82
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1519.5168
Zero-point vibrational energy (Hartree): 0.098281
Internal energy at 0 K (Hartree): -362.286999
Internal energy at 298.15 K (Hartree): -362.278135
Enthalpy at 298.15 K (Hartree): -362.277191
Free energy at 298.15 K (Hartree): -362.321112
Heat capacity at 298.15 K (cal/mol K): 32.543
Atomization energy at 0 K (kcal/mol): -1523.338965873
Atomization energy at 298.15 K (kcal/mol): -1530.2214845851
Atomization enthalpy at 298.15 K (kcal/mol): -1537.925412578
Atomization free energy at 298.15 K (kcal/mol): -1428.8656033961