Molecule SMILES: CN(C)C(=O)NC=N
Rotational constants A, B, C (GHz): 4.41161, 1.21728, 0.96627
Dipole moment mu (Debye): 3.0971
Isotropic polarizability alpha (Bohr^3): 70.93
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 1186.9921
Zero-point vibrational energy (Hartree): 0.141873
Internal energy at 0 K (Hartree): -397.220994
Internal energy at 298.15 K (Hartree): -397.211566
Enthalpy at 298.15 K (Hartree): -397.210622
Free energy at 298.15 K (Hartree): -397.255901
Heat capacity at 298.15 K (cal/mol K): 31.748
Atomization energy at 0 K (kcal/mol): -1578.365230083
Atomization energy at 298.15 K (kcal/mol): -1587.556981915
Atomization enthalpy at 298.15 K (kcal/mol): -1597.040525432
Atomization free energy at 298.15 K (kcal/mol): -1465.903067103