Molecule SMILES: CC1OC(=N)C1(N)C#C
Rotational constants A, B, C (GHz): 2.02044, 1.59201, 1.24354
Dipole moment mu (Debye): 2.1818
Isotropic polarizability alpha (Bohr^3): 76.33
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1102.2956
Zero-point vibrational energy (Hartree): 0.134217
Internal energy at 0 K (Hartree): -417.965907
Internal energy at 298.15 K (Hartree): -417.956558
Enthalpy at 298.15 K (Hartree): -417.955614
Free energy at 298.15 K (Hartree): -417.999799
Heat capacity at 298.15 K (cal/mol K): 34.659
Atomization energy at 0 K (kcal/mol): -1663.3945821101
Atomization energy at 298.15 K (kcal/mol): -1672.637162171
Atomization enthalpy at 298.15 K (kcal/mol): -1682.1200781791
Atomization free energy at 298.15 K (kcal/mol): -1548.161966895