Molecule SMILES: O=CC1OC=NC1C#C
Rotational constants A, B, C (GHz): 2.22529, 1.8124, 1.1651
Dipole moment mu (Debye): 2.5497
Isotropic polarizability alpha (Bohr^3): 67.61
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1018.2522
Zero-point vibrational energy (Hartree): 0.099464
Internal energy at 0 K (Hartree): -436.656281
Internal energy at 298.15 K (Hartree): -436.648206
Enthalpy at 298.15 K (Hartree): -436.647262
Free energy at 298.15 K (Hartree): -436.689935
Heat capacity at 298.15 K (cal/mol K): 28.721
Atomization energy at 0 K (kcal/mol): -1481.715038885
Atomization energy at 298.15 K (kcal/mol): -1489.09140718
Atomization enthalpy at 298.15 K (kcal/mol): -1496.795335173
Atomization free energy at 298.15 K (kcal/mol): -1386.441602433