Molecule SMILES: O=C1OCC2(CN12)C#C
Rotational constants A, B, C (GHz): 3.96299, 1.24912, 1.12359
Dipole moment mu (Debye): 4.7453
Isotropic polarizability alpha (Bohr^3): 68.59
HOMO energy (Hartree): -0.2718
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1059.4524
Zero-point vibrational energy (Hartree): 0.100635
Internal energy at 0 K (Hartree): -436.66149
Internal energy at 298.15 K (Hartree): -436.65404
Enthalpy at 298.15 K (Hartree): -436.653095
Free energy at 298.15 K (Hartree): -436.693524
Heat capacity at 298.15 K (cal/mol K): 28.1
Atomization energy at 0 K (kcal/mol): -1484.9837332661
Atomization energy at 298.15 K (kcal/mol): -1492.752294686
Atomization enthalpy at 298.15 K (kcal/mol): -1500.45559517
Atomization free energy at 298.15 K (kcal/mol): -1388.6937322341