Molecule SMILES: C#CCCN1CC1
Rotational constants A, B, C (GHz): 10.5165, 1.14027, 1.10433
Dipole moment mu (Debye): 1.2041
Isotropic polarizability alpha (Bohr^3): 67.34
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0571
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 1058.3143
Zero-point vibrational energy (Hartree): 0.135577
Internal energy at 0 K (Hartree): -288.572843
Internal energy at 298.15 K (Hartree): -288.565246
Enthalpy at 298.15 K (Hartree): -288.564302
Free energy at 298.15 K (Hartree): -288.604811
Heat capacity at 298.15 K (cal/mol K): 27.406
Atomization energy at 0 K (kcal/mol): -1509.719510537
Atomization energy at 298.15 K (kcal/mol): -1519.172933622
Atomization enthalpy at 298.15 K (kcal/mol): -1528.064108643
Atomization free energy at 298.15 K (kcal/mol): -1405.412454521