Molecule SMILES: C#CCC12CN(C1)C2
Rotational constants A, B, C (GHz): 4.92536, 1.38293, 1.30078
Dipole moment mu (Debye): 1.5413
Isotropic polarizability alpha (Bohr^3): 73.69
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0483
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 979.3547
Zero-point vibrational energy (Hartree): 0.142283
Internal energy at 0 K (Hartree): -326.611182
Internal energy at 298.15 K (Hartree): -326.603867
Enthalpy at 298.15 K (Hartree): -326.602923
Free energy at 298.15 K (Hartree): -326.643079
Heat capacity at 298.15 K (cal/mol K): 28.182
Atomization energy at 0 K (kcal/mol): -1629.92952714
Atomization energy at 298.15 K (kcal/mol): -1640.449088016
Atomization enthalpy at 298.15 K (kcal/mol): -1649.932631533
Atomization free energy at 298.15 K (kcal/mol): -1516.4507995801