Molecule SMILES: COC1OC=NC1C#C
Rotational constants A, B, C (GHz): 2.1918, 1.703, 1.04554
Dipole moment mu (Debye): 2.547
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1126.0739
Zero-point vibrational energy (Hartree): 0.123058
Internal energy at 0 K (Hartree): -437.849397
Internal energy at 298.15 K (Hartree): -437.840773
Enthalpy at 298.15 K (Hartree): -437.839829
Free energy at 298.15 K (Hartree): -437.88318
Heat capacity at 298.15 K (cal/mol K): 30.956
Atomization energy at 0 K (kcal/mol): -1602.5544470151
Atomization energy at 298.15 K (kcal/mol): -1611.363418357
Atomization enthalpy at 298.15 K (kcal/mol): -1620.25333836
Atomization free energy at 298.15 K (kcal/mol): -1493.990997452