Molecule SMILES: CC1(COC(=N)N1)C#C
Rotational constants A, B, C (GHz): 2.61697, 1.35252, 1.20639
Dipole moment mu (Debye): 3.4531
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1111.1044
Zero-point vibrational energy (Hartree): 0.13572
Internal energy at 0 K (Hartree): -417.995838
Internal energy at 298.15 K (Hartree): -417.987227
Enthalpy at 298.15 K (Hartree): -417.986283
Free energy at 298.15 K (Hartree): -418.028903
Heat capacity at 298.15 K (cal/mol K): 32.852
Atomization energy at 0 K (kcal/mol): -1682.176553989
Atomization energy at 298.15 K (kcal/mol): -1691.882235692
Atomization enthalpy at 298.15 K (kcal/mol): -1701.3651517
Atomization free energy at 298.15 K (kcal/mol): -1566.424988831