Molecule SMILES: CN(C)C(=O)NCC#N
Rotational constants A, B, C (GHz): 3.24099, 0.87341, 0.79801
Dipole moment mu (Debye): 5.0217
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1483.5424
Zero-point vibrational energy (Hartree): 0.146609
Internal energy at 0 K (Hartree): -435.308321
Internal energy at 298.15 K (Hartree): -435.297867
Enthalpy at 298.15 K (Hartree): -435.296923
Free energy at 298.15 K (Hartree): -435.345443
Heat capacity at 298.15 K (cal/mol K): 35.194
Atomization energy at 0 K (kcal/mol): -1729.315657578
Atomization energy at 298.15 K (kcal/mol): -1738.752765429
Atomization enthalpy at 298.15 K (kcal/mol): -1748.828677442
Atomization free energy at 298.15 K (kcal/mol): -1609.116308628