Molecule SMILES: O=C1NCC2(OC12)C#C
Rotational constants A, B, C (GHz): 4.1555, 1.19141, 1.06568
Dipole moment mu (Debye): 3.9593
Isotropic polarizability alpha (Bohr^3): 69.1
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2398
Electronic spatial extent r2 (Bohr^2): 1094.2014
Zero-point vibrational energy (Hartree): 0.100478
Internal energy at 0 K (Hartree): -436.664833
Internal energy at 298.15 K (Hartree): -436.657164
Enthalpy at 298.15 K (Hartree): -436.65622
Free energy at 298.15 K (Hartree): -436.69702
Heat capacity at 298.15 K (cal/mol K): 29
Atomization energy at 0 K (kcal/mol): -1487.081495853
Atomization energy at 298.15 K (kcal/mol): -1494.7126328021
Atomization enthalpy at 298.15 K (kcal/mol): -1502.416560795
Atomization free energy at 298.15 K (kcal/mol): -1390.887503698