Molecule SMILES: C#CCN=c1occo1
Rotational constants A, B, C (GHz): 4.12838, 1.04446, 0.94026
Dipole moment mu (Debye): 3.5702
Isotropic polarizability alpha (Bohr^3): 69.92
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 1223.5562
Zero-point vibrational energy (Hartree): 0.099673
Internal energy at 0 K (Hartree): -436.649749
Internal energy at 298.15 K (Hartree): -436.641729
Enthalpy at 298.15 K (Hartree): -436.640785
Free energy at 298.15 K (Hartree): -436.68353
Heat capacity at 298.15 K (cal/mol K): 29.001
Atomization energy at 0 K (kcal/mol): -1477.616150097
Atomization energy at 298.15 K (kcal/mol): -1485.027031387
Atomization enthalpy at 298.15 K (kcal/mol): -1492.73095938
Atomization free energy at 298.15 K (kcal/mol): -1382.422407288