Molecule SMILES: CC#CC#CC1(C)CN1
Rotational constants A, B, C (GHz): 5.55644, 0.55394, 0.52612
Dipole moment mu (Debye): 1.7875
Isotropic polarizability alpha (Bohr^3): 104.24
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 2126.6677
Zero-point vibrational energy (Hartree): 0.14544
Internal energy at 0 K (Hartree): -364.751431
Internal energy at 298.15 K (Hartree): -364.741147
Enthalpy at 298.15 K (Hartree): -364.740203
Free energy at 298.15 K (Hartree): -364.78917
Heat capacity at 298.15 K (cal/mol K): 35.675
Atomization energy at 0 K (kcal/mol): -1814.0889859331
Atomization energy at 298.15 K (kcal/mol): -1823.6346528411
Atomization enthalpy at 298.15 K (kcal/mol): -1833.710564854
Atomization free energy at 298.15 K (kcal/mol): -1695.1490475461