Molecule SMILES: CC1(COC(=N)N1)C#N
Rotational constants A, B, C (GHz): 2.66809, 1.3433, 1.21182
Dipole moment mu (Debye): 4.0525
Isotropic polarizability alpha (Bohr^3): 70.96
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1088.835
Zero-point vibrational energy (Hartree): 0.125228
Internal energy at 0 K (Hartree): -434.10104
Internal energy at 298.15 K (Hartree): -434.092738
Enthalpy at 298.15 K (Hartree): -434.091794
Free energy at 298.15 K (Hartree): -434.133962
Heat capacity at 298.15 K (cal/mol K): 30.936
Atomization energy at 0 K (kcal/mol): -1599.5875844631
Atomization energy at 298.15 K (kcal/mol): -1608.597986194
Atomization enthalpy at 298.15 K (kcal/mol): -1617.487906197
Atomization free energy at 298.15 K (kcal/mol): -1490.123659485