Molecule SMILES: C#CCC1C2C3CN3C12
Rotational constants A, B, C (GHz): 4.64555, 0.96307, 0.9041
Dipole moment mu (Debye): 1.0181
Isotropic polarizability alpha (Bohr^3): 81.52
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0482
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 1306.7163
Zero-point vibrational energy (Hartree): 0.147056
Internal energy at 0 K (Hartree): -364.671446
Internal energy at 298.15 K (Hartree): -364.663424
Enthalpy at 298.15 K (Hartree): -364.66248
Free energy at 298.15 K (Hartree): -364.704395
Heat capacity at 298.15 K (cal/mol K): 31.422
Atomization energy at 0 K (kcal/mol): -1763.8976785681
Atomization energy at 298.15 K (kcal/mol): -1774.8627708341
Atomization enthalpy at 298.15 K (kcal/mol): -1784.938682847
Atomization free energy at 298.15 K (kcal/mol): -1641.951972071