Molecule SMILES: OCC#CCC1CN1
Rotational constants A, B, C (GHz): 7.70238, 0.69201, 0.66681
Dipole moment mu (Debye): 2.824
Isotropic polarizability alpha (Bohr^3): 73.77
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1658.6441
Zero-point vibrational energy (Hartree): 0.141489
Internal energy at 0 K (Hartree): -363.793819
Internal energy at 298.15 K (Hartree): -363.784811
Enthalpy at 298.15 K (Hartree): -363.783867
Free energy at 298.15 K (Hartree): -363.829493
Heat capacity at 298.15 K (cal/mol K): 30.944
Atomization energy at 0 K (kcal/mol): -1607.86003561
Atomization energy at 298.15 K (kcal/mol): -1617.31659624
Atomization enthalpy at 298.15 K (kcal/mol): -1626.800139757
Atomization free energy at 298.15 K (kcal/mol): -1496.495385871