Molecule SMILES: CCN(C=N)C(=O)N
Rotational constants A, B, C (GHz): 2.5765, 1.90032, 1.18738
Dipole moment mu (Debye): 2.9219
Isotropic polarizability alpha (Bohr^3): 67.99
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 1013.1208
Zero-point vibrational energy (Hartree): 0.142676
Internal energy at 0 K (Hartree): -397.229291
Internal energy at 298.15 K (Hartree): -397.220429
Enthalpy at 298.15 K (Hartree): -397.219485
Free energy at 298.15 K (Hartree): -397.262902
Heat capacity at 298.15 K (cal/mol K): 31.881
Atomization energy at 0 K (kcal/mol): -1583.571672256
Atomization energy at 298.15 K (kcal/mol): -1593.118594182
Atomization enthalpy at 298.15 K (kcal/mol): -1602.602137699
Atomization free energy at 298.15 K (kcal/mol): -1470.296257612