Molecule SMILES: C1CC1N=C2COCO2
Rotational constants A, B, C (GHz): 5.34021, 0.84498, 0.78543
Dipole moment mu (Debye): 1.248
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 1471.2403
Zero-point vibrational energy (Hartree): 0.148293
Internal energy at 0 K (Hartree): -439.075774
Internal energy at 298.15 K (Hartree): -439.067535
Enthalpy at 298.15 K (Hartree): -439.066591
Free energy at 298.15 K (Hartree): -439.109593
Heat capacity at 298.15 K (cal/mol K): 30.043
Atomization energy at 0 K (kcal/mol): -1744.2654319941
Atomization energy at 298.15 K (kcal/mol): -1755.0930997891
Atomization enthalpy at 298.15 K (kcal/mol): -1765.169011802
Atomization free energy at 298.15 K (kcal/mol): -1622.3536109831