Molecule SMILES: CCNC(=O)CNC=O
Rotational constants A, B, C (GHz): 5.17639, 0.61916, 0.57984
Dipole moment mu (Debye): 4.1363
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1910.9911
Zero-point vibrational energy (Hartree): 0.158161
Internal energy at 0 K (Hartree): -456.409621
Internal energy at 298.15 K (Hartree): -456.399115
Enthalpy at 298.15 K (Hartree): -456.398171
Free energy at 298.15 K (Hartree): -456.448312
Heat capacity at 298.15 K (cal/mol K): 35.408
Atomization energy at 0 K (kcal/mol): -1804.8106378591
Atomization energy at 298.15 K (kcal/mol): -1815.103667986
Atomization enthalpy at 298.15 K (kcal/mol): -1825.772576004
Atomization free energy at 298.15 K (kcal/mol): -1678.962452891