Molecule SMILES: O=C(CCC#C)C1CN1
Rotational constants A, B, C (GHz): 5.91642, 0.65918, 0.62387
Dipole moment mu (Debye): 1.9042
Isotropic polarizability alpha (Bohr^3): 80.02
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1755.5381
Zero-point vibrational energy (Hartree): 0.145742
Internal energy at 0 K (Hartree): -401.908959
Internal energy at 298.15 K (Hartree): -401.89941
Enthalpy at 298.15 K (Hartree): -401.898466
Free energy at 298.15 K (Hartree): -401.944606
Heat capacity at 298.15 K (cal/mol K): 33.895
Atomization energy at 0 K (kcal/mol): -1776.263370922
Atomization energy at 298.15 K (kcal/mol): -1786.269629436
Atomization enthalpy at 298.15 K (kcal/mol): -1796.345541449
Atomization free energy at 298.15 K (kcal/mol): -1655.7546600351