Molecule SMILES: N=C1OC(C#C)C2OC12
Rotational constants A, B, C (GHz): 3.41483, 1.38671, 1.11564
Dipole moment mu (Debye): 3.1272
Isotropic polarizability alpha (Bohr^3): 69.56
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): -0.0045
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1050.8503
Zero-point vibrational energy (Hartree): 0.100322
Internal energy at 0 K (Hartree): -436.633326
Internal energy at 298.15 K (Hartree): -436.62588
Enthalpy at 298.15 K (Hartree): -436.624935
Free energy at 298.15 K (Hartree): -436.665498
Heat capacity at 298.15 K (cal/mol K): 28.128
Atomization energy at 0 K (kcal/mol): -1467.3105697901
Atomization energy at 298.15 K (kcal/mol): -1475.081641246
Atomization enthalpy at 298.15 K (kcal/mol): -1482.78494173
Atomization free energy at 298.15 K (kcal/mol): -1371.1071650001