Molecule SMILES: C#CC#CCC1CN1
Rotational constants A, B, C (GHz): 8.50975, 0.75952, 0.71844
Dipole moment mu (Debye): 1.8663
Isotropic polarizability alpha (Bohr^3): 83.23
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1510.6245
Zero-point vibrational energy (Hartree): 0.117799
Internal energy at 0 K (Hartree): -325.441407
Internal energy at 298.15 K (Hartree): -325.433193
Enthalpy at 298.15 K (Hartree): -325.432248
Free energy at 298.15 K (Hartree): -325.474696
Heat capacity at 298.15 K (cal/mol K): 29.588
Atomization energy at 0 K (kcal/mol): -1523.7368065791
Atomization energy at 298.15 K (kcal/mol): -1531.9151313761
Atomization enthalpy at 298.15 K (kcal/mol): -1540.212055374
Atomization free energy at 298.15 K (kcal/mol): -1424.5025333191