Molecule SMILES: C(C#N)NC(=O)N
Rotational constants A, B, C (GHz): 7.59637, 1.3251, 1.21334
Dipole moment mu (Debye): 4.1819
Isotropic polarizability alpha (Bohr^3): 52.05
HOMO energy (Hartree): -0.2712
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2877
Electronic spatial extent r2 (Bohr^2): 916.4423
Zero-point vibrational energy (Hartree): 0.090585
Internal energy at 0 K (Hartree): -356.743821
Internal energy at 298.15 K (Hartree): -356.736361
Enthalpy at 298.15 K (Hartree): -356.735416
Free energy at 298.15 K (Hartree): -356.77621
Heat capacity at 298.15 K (cal/mol K): 25.53
Atomization energy at 0 K (kcal/mol): -1183.468168802
Atomization energy at 298.15 K (kcal/mol): -1189.451467117
Atomization enthalpy at 298.15 K (kcal/mol): -1195.970030609
Atomization free energy at 298.15 K (kcal/mol): -1105.294980109