Molecule SMILES: COC(=N)NC(C)C#N
Rotational constants A, B, C (GHz): 3.79494, 0.80202, 0.73164
Dipole moment mu (Debye): 2.6746
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1565.0715
Zero-point vibrational energy (Hartree): 0.146249
Internal energy at 0 K (Hartree): -435.28453
Internal energy at 298.15 K (Hartree): -435.274296
Enthalpy at 298.15 K (Hartree): -435.273352
Free energy at 298.15 K (Hartree): -435.320622
Heat capacity at 298.15 K (cal/mol K): 35.569
Atomization energy at 0 K (kcal/mol): -1714.386590959
Atomization energy at 298.15 K (kcal/mol): -1723.96175079
Atomization enthalpy at 298.15 K (kcal/mol): -1734.037662803
Atomization free energy at 298.15 K (kcal/mol): -1593.540907739