Molecule SMILES: C#CC12C3CN1CCC23
Rotational constants A, B, C (GHz): 3.0727, 1.48155, 1.40935
Dipole moment mu (Debye): 1.7191
Isotropic polarizability alpha (Bohr^3): 83.03
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1011.1873
Zero-point vibrational energy (Hartree): 0.149276
Internal energy at 0 K (Hartree): -364.740644
Internal energy at 298.15 K (Hartree): -364.733399
Enthalpy at 298.15 K (Hartree): -364.732455
Free energy at 298.15 K (Hartree): -364.772024
Heat capacity at 298.15 K (cal/mol K): 29.675
Atomization energy at 0 K (kcal/mol): -1807.32004635
Atomization energy at 298.15 K (kcal/mol): -1818.7727131091
Atomization enthalpy at 298.15 K (kcal/mol): -1828.848625122
Atomization free energy at 298.15 K (kcal/mol): -1684.3897782321