Molecule SMILES: CC1N=COC(=O)C1N
Rotational constants A, B, C (GHz): 2.57485, 1.56588, 1.19872
Dipole moment mu (Debye): 1.411
Isotropic polarizability alpha (Bohr^3): 69.46
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1060.1375
Zero-point vibrational energy (Hartree): 0.136902
Internal energy at 0 K (Hartree): -455.182366
Internal energy at 298.15 K (Hartree): -455.173956
Enthalpy at 298.15 K (Hartree): -455.173012
Free energy at 298.15 K (Hartree): -455.215302
Heat capacity at 298.15 K (cal/mol K): 31.384
Atomization energy at 0 K (kcal/mol): -1662.548699978
Atomization energy at 298.15 K (kcal/mol): -1672.379883481
Atomization enthalpy at 298.15 K (kcal/mol): -1681.8627994891
Atomization free energy at 298.15 K (kcal/mol): -1546.460162487