Molecule SMILES: N=C1OCC(O1)C#C
Rotational constants A, B, C (GHz): 4.23813, 1.60971, 1.40668
Dipole moment mu (Debye): 4.1366
Isotropic polarizability alpha (Bohr^3): 61.04
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 877.5577
Zero-point vibrational energy (Hartree): 0.095579
Internal energy at 0 K (Hartree): -398.576323
Internal energy at 298.15 K (Hartree): -398.56932
Enthalpy at 298.15 K (Hartree): -398.568375
Free energy at 298.15 K (Hartree): -398.608012
Heat capacity at 298.15 K (cal/mol K): 25.472
Atomization energy at 0 K (kcal/mol): -1335.388725211
Atomization energy at 298.15 K (kcal/mol): -1342.548602901
Atomization enthalpy at 298.15 K (kcal/mol): -1349.659534889
Atomization free energy at 298.15 K (kcal/mol): -1248.009351979