Molecule SMILES: CCNC(=O)NC=O
Rotational constants A, B, C (GHz): 7.10654, 0.91612, 0.83607
Dipole moment mu (Debye): 6.4203
Isotropic polarizability alpha (Bohr^3): 65.5
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1345.8341
Zero-point vibrational energy (Hartree): 0.129391
Internal energy at 0 K (Hartree): -417.117898
Internal energy at 298.15 K (Hartree): -417.108654
Enthalpy at 298.15 K (Hartree): -417.107709
Free energy at 298.15 K (Hartree): -417.154239
Heat capacity at 298.15 K (cal/mol K): 30.907
Atomization energy at 0 K (kcal/mol): -1525.9425007141
Atomization energy at 298.15 K (kcal/mol): -1534.361161458
Atomization enthalpy at 298.15 K (kcal/mol): -1543.251081461
Atomization free energy at 298.15 K (kcal/mol): -1421.117749773