Molecule SMILES: C(C#N)NCC(=O)N
Rotational constants A, B, C (GHz): 6.37294, 0.90735, 0.85019
Dipole moment mu (Debye): 7.1401
Isotropic polarizability alpha (Bohr^3): 62.58
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1286.11
Zero-point vibrational energy (Hartree): 0.118531
Internal energy at 0 K (Hartree): -396.01216
Internal energy at 298.15 K (Hartree): -396.003205
Enthalpy at 298.15 K (Hartree): -396.002261
Free energy at 298.15 K (Hartree): -396.046898
Heat capacity at 298.15 K (cal/mol K): 30.463
Atomization energy at 0 K (kcal/mol): -1447.662635491
Atomization energy at 298.15 K (kcal/mol): -1455.374093592
Atomization enthalpy at 298.15 K (kcal/mol): -1463.671645099
Atomization free energy at 298.15 K (kcal/mol): -1348.465385262