Molecule SMILES: CN(CC#N)C(=N)OC
Rotational constants A, B, C (GHz): 2.32748, 1.20431, 0.93311
Dipole moment mu (Debye): 3.2471
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1305.2311
Zero-point vibrational energy (Hartree): 0.146599
Internal energy at 0 K (Hartree): -435.275277
Internal energy at 298.15 K (Hartree): -435.265111
Enthalpy at 298.15 K (Hartree): -435.264167
Free energy at 298.15 K (Hartree): -435.311691
Heat capacity at 298.15 K (cal/mol K): 34.781
Atomization energy at 0 K (kcal/mol): -1708.580250182
Atomization energy at 298.15 K (kcal/mol): -1718.198080625
Atomization enthalpy at 298.15 K (kcal/mol): -1728.273992638
Atomization free energy at 298.15 K (kcal/mol): -1587.9366248601