Molecule SMILES: C#CC12CCC1(N2)C#C
Rotational constants A, B, C (GHz): 2.26101, 1.56527, 1.11107
Dipole moment mu (Debye): 1.9001
Isotropic polarizability alpha (Bohr^3): 85.01
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 1118.3862
Zero-point vibrational energy (Hartree): 0.122371
Internal energy at 0 K (Hartree): -363.502664
Internal energy at 298.15 K (Hartree): -363.49427
Enthalpy at 298.15 K (Hartree): -363.493326
Free energy at 298.15 K (Hartree): -363.535442
Heat capacity at 298.15 K (cal/mol K): 32.529
Atomization energy at 0 K (kcal/mol): -1658.328074444
Atomization energy at 298.15 K (kcal/mol): -1667.2826278741
Atomization enthalpy at 298.15 K (kcal/mol): -1676.172547877
Atomization free energy at 298.15 K (kcal/mol): -1549.6460256801