Molecule SMILES: COCC1=NCC(=O)N1
Rotational constants A, B, C (GHz): 5.95283, 0.79019, 0.70685
Dipole moment mu (Debye): 3.9125
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 1553.4279
Zero-point vibrational energy (Hartree): 0.135337
Internal energy at 0 K (Hartree): -455.178239
Internal energy at 298.15 K (Hartree): -455.169286
Enthalpy at 298.15 K (Hartree): -455.168342
Free energy at 298.15 K (Hartree): -455.213043
Heat capacity at 298.15 K (cal/mol K): 31.345
Atomization energy at 0 K (kcal/mol): -1659.9589703351
Atomization energy at 298.15 K (kcal/mol): -1669.449416451
Atomization enthalpy at 298.15 K (kcal/mol): -1678.932332459
Atomization free energy at 298.15 K (kcal/mol): -1545.042619656