Molecule SMILES: C#CC1C2C3C1CN23
Rotational constants A, B, C (GHz): 5.96945, 1.63909, 1.53009
Dipole moment mu (Debye): 1.2669
Isotropic polarizability alpha (Bohr^3): 70.1
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0454
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 835.2135
Zero-point vibrational energy (Hartree): 0.119467
Internal energy at 0 K (Hartree): -325.416022
Internal energy at 298.15 K (Hartree): -325.409683
Enthalpy at 298.15 K (Hartree): -325.408739
Free energy at 298.15 K (Hartree): -325.446288
Heat capacity at 298.15 K (cal/mol K): 25.27
Atomization energy at 0 K (kcal/mol): -1507.807490614
Atomization energy at 298.15 K (kcal/mol): -1517.162394786
Atomization enthalpy at 298.15 K (kcal/mol): -1525.459946293
Atomization free energy at 298.15 K (kcal/mol): -1406.676257647