Molecule SMILES: OC1C2OC(=NC12)C#C
Rotational constants A, B, C (GHz): 3.7986, 1.26054, 1.20752
Dipole moment mu (Debye): 0.8596
Isotropic polarizability alpha (Bohr^3): 71.16
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 1040.3775
Zero-point vibrational energy (Hartree): 0.10002
Internal energy at 0 K (Hartree): -436.630472
Internal energy at 298.15 K (Hartree): -436.622782
Enthalpy at 298.15 K (Hartree): -436.621838
Free energy at 298.15 K (Hartree): -436.662707
Heat capacity at 298.15 K (cal/mol K): 28.907
Atomization energy at 0 K (kcal/mol): -1465.5196591041
Atomization energy at 298.15 K (kcal/mol): -1473.137618364
Atomization enthalpy at 298.15 K (kcal/mol): -1480.841546357
Atomization free energy at 298.15 K (kcal/mol): -1369.355787381