Molecule SMILES: CCN=COC(=O)N
Rotational constants A, B, C (GHz): 5.83991, 0.9328, 0.81246
Dipole moment mu (Debye): 1.3891
Isotropic polarizability alpha (Bohr^3): 66.14
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1371.4428
Zero-point vibrational energy (Hartree): 0.128934
Internal energy at 0 K (Hartree): -417.105021
Internal energy at 298.15 K (Hartree): -417.095889
Enthalpy at 298.15 K (Hartree): -417.094944
Free energy at 298.15 K (Hartree): -417.139491
Heat capacity at 298.15 K (cal/mol K): 31.454
Atomization energy at 0 K (kcal/mol): -1517.8620673211
Atomization energy at 298.15 K (kcal/mol): -1526.351009073
Atomization enthalpy at 298.15 K (kcal/mol): -1535.240929076
Atomization free energy at 298.15 K (kcal/mol): -1411.863247041