Molecule SMILES: CNC(=O)CCNC=O
Rotational constants A, B, C (GHz): 3.9527, 0.6915, 0.61293
Dipole moment mu (Debye): 1.8283
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1793.8195
Zero-point vibrational energy (Hartree): 0.158393
Internal energy at 0 K (Hartree): -456.405156
Internal energy at 298.15 K (Hartree): -456.394487
Enthalpy at 298.15 K (Hartree): -456.393543
Free energy at 298.15 K (Hartree): -456.443139
Heat capacity at 298.15 K (cal/mol K): 35.693
Atomization energy at 0 K (kcal/mol): -1802.008810174
Atomization energy at 298.15 K (kcal/mol): -1812.199556334
Atomization enthalpy at 298.15 K (kcal/mol): -1822.868464352
Atomization free energy at 298.15 K (kcal/mol): -1675.716348834