Molecule SMILES: CCNC(=N)C(=O)NC
Rotational constants A, B, C (GHz): 3.96588, 0.78582, 0.67849
Dipole moment mu (Debye): 1.8569
Isotropic polarizability alpha (Bohr^3): 80.63
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1706.8762
Zero-point vibrational energy (Hartree): 0.170341
Internal energy at 0 K (Hartree): -436.509954
Internal energy at 298.15 K (Hartree): -436.499108
Enthalpy at 298.15 K (Hartree): -436.498163
Free energy at 298.15 K (Hartree): -436.54753
Heat capacity at 298.15 K (cal/mol K): 37.289
Atomization energy at 0 K (kcal/mol): -1855.499559861
Atomization energy at 298.15 K (kcal/mol): -1866.467789672
Atomization enthalpy at 298.15 K (kcal/mol): -1877.729066186
Atomization free energy at 298.15 K (kcal/mol): -1722.214138225