Molecule SMILES: OCCC1N=CNC1=O
Rotational constants A, B, C (GHz): 3.24266, 0.97507, 0.79297
Dipole moment mu (Debye): 3.9223
Isotropic polarizability alpha (Bohr^3): 69.95
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1393.0216
Zero-point vibrational energy (Hartree): 0.136671
Internal energy at 0 K (Hartree): -455.186043
Internal energy at 298.15 K (Hartree): -455.177305
Enthalpy at 298.15 K (Hartree): -455.176361
Free energy at 298.15 K (Hartree): -455.220322
Heat capacity at 298.15 K (cal/mol K): 31.329
Atomization energy at 0 K (kcal/mol): -1664.856050571
Atomization energy at 298.15 K (kcal/mol): -1674.481411122
Atomization enthalpy at 298.15 K (kcal/mol): -1683.96432713
Atomization free energy at 298.15 K (kcal/mol): -1549.6102576671