Molecule SMILES: CC(C=O)N=CNC=O
Rotational constants A, B, C (GHz): 4.58187, 0.65507, 0.60647
Dipole moment mu (Debye): 2.9568
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1766.239
Zero-point vibrational energy (Hartree): 0.133468
Internal energy at 0 K (Hartree): -455.181141
Internal energy at 298.15 K (Hartree): -455.171408
Enthalpy at 298.15 K (Hartree): -455.170464
Free energy at 298.15 K (Hartree): -455.217034
Heat capacity at 298.15 K (cal/mol K): 33.491
Atomization energy at 0 K (kcal/mol): -1661.7800014531
Atomization energy at 298.15 K (kcal/mol): -1670.780990549
Atomization enthalpy at 298.15 K (kcal/mol): -1680.263906557
Atomization free energy at 298.15 K (kcal/mol): -1547.5470080751