Molecule SMILES: N=C1OCC1OCC#C
Rotational constants A, B, C (GHz): 3.96299, 0.87114, 0.76203
Dipole moment mu (Debye): 1.6052
Isotropic polarizability alpha (Bohr^3): 73.06
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1447.723
Zero-point vibrational energy (Hartree): 0.122297
Internal energy at 0 K (Hartree): -437.823819
Internal energy at 298.15 K (Hartree): -437.814948
Enthalpy at 298.15 K (Hartree): -437.814003
Free energy at 298.15 K (Hartree): -437.858468
Heat capacity at 298.15 K (cal/mol K): 31.517
Atomization energy at 0 K (kcal/mol): -1586.504021813
Atomization energy at 298.15 K (kcal/mol): -1595.157998432
Atomization enthalpy at 298.15 K (kcal/mol): -1604.047290926
Atomization free energy at 298.15 K (kcal/mol): -1478.483995044