Molecule SMILES: CC#CC12C3C4C3N1C24
Rotational constants A, B, C (GHz): 6.00391, 0.92045, 0.90052
Dipole moment mu (Debye): 1.8348
Isotropic polarizability alpha (Bohr^3): 84.21
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 1336.9888
Zero-point vibrational energy (Hartree): 0.123114
Internal energy at 0 K (Hartree): -363.462568
Internal energy at 298.15 K (Hartree): -363.454699
Enthalpy at 298.15 K (Hartree): -363.453755
Free energy at 298.15 K (Hartree): -363.496709
Heat capacity at 298.15 K (cal/mol K): 29.042
Atomization energy at 0 K (kcal/mol): -1633.16747358
Atomization energy at 298.15 K (kcal/mol): -1642.4514692351
Atomization enthalpy at 298.15 K (kcal/mol): -1651.341389238
Atomization free energy at 298.15 K (kcal/mol): -1525.3407195831