Molecule SMILES: C#CCCN=C1CCO1
Rotational constants A, B, C (GHz): 6.40478, 0.6304, 0.59199
Dipole moment mu (Debye): 2.9885
Isotropic polarizability alpha (Bohr^3): 82.83
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1840.7333
Zero-point vibrational energy (Hartree): 0.146129
Internal energy at 0 K (Hartree): -401.90915
Internal energy at 298.15 K (Hartree): -401.899803
Enthalpy at 298.15 K (Hartree): -401.898858
Free energy at 298.15 K (Hartree): -401.94497
Heat capacity at 298.15 K (cal/mol K): 33.073
Atomization energy at 0 K (kcal/mol): -1776.383225141
Atomization energy at 298.15 K (kcal/mol): -1786.5162404731
Atomization enthalpy at 298.15 K (kcal/mol): -1796.591524977
Atomization free energy at 298.15 K (kcal/mol): -1655.983073311