Molecule SMILES: CN=COC(=O)CN
Rotational constants A, B, C (GHz): 8.48647, 0.82364, 0.76073
Dipole moment mu (Debye): 1.0158
Isotropic polarizability alpha (Bohr^3): 66.98
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 1469.9897
Zero-point vibrational energy (Hartree): 0.128597
Internal energy at 0 K (Hartree): -417.081145
Internal energy at 298.15 K (Hartree): -417.071782
Enthalpy at 298.15 K (Hartree): -417.070838
Free energy at 298.15 K (Hartree): -417.11621
Heat capacity at 298.15 K (cal/mol K): 31.182
Atomization energy at 0 K (kcal/mol): -1502.879662437
Atomization energy at 298.15 K (kcal/mol): -1511.22364961
Atomization enthalpy at 298.15 K (kcal/mol): -1520.114197122
Atomization free energy at 298.15 K (kcal/mol): -1397.254210012