Molecule SMILES: C#CC12C3CC1CN23
Rotational constants A, B, C (GHz): 4.61659, 1.76777, 1.6695
Dipole moment mu (Debye): 1.8683
Isotropic polarizability alpha (Bohr^3): 73.11
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 818.5001
Zero-point vibrational energy (Hartree): 0.119557
Internal energy at 0 K (Hartree): -325.423843
Internal energy at 298.15 K (Hartree): -325.41746
Enthalpy at 298.15 K (Hartree): -325.416516
Free energy at 298.15 K (Hartree): -325.454118
Heat capacity at 298.15 K (cal/mol K): 25.547
Atomization energy at 0 K (kcal/mol): -1512.715238503
Atomization energy at 298.15 K (kcal/mol): -1522.0425322791
Atomization enthalpy at 298.15 K (kcal/mol): -1530.340083786
Atomization free energy at 298.15 K (kcal/mol): -1411.5896531171