Molecule SMILES: CC1=C(CO)OC(=N)N1
Rotational constants A, B, C (GHz): 3.03355, 1.2153, 0.89529
Dipole moment mu (Debye): 2.586
Isotropic polarizability alpha (Bohr^3): 74.11
HOMO energy (Hartree): -0.1892
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1263.8838
Zero-point vibrational energy (Hartree): 0.135637
Internal energy at 0 K (Hartree): -455.170651
Internal energy at 298.15 K (Hartree): -455.161498
Enthalpy at 298.15 K (Hartree): -455.160554
Free energy at 298.15 K (Hartree): -455.204711
Heat capacity at 298.15 K (cal/mol K): 33.315
Atomization energy at 0 K (kcal/mol): -1655.1974320431
Atomization energy at 298.15 K (kcal/mol): -1664.562376359
Atomization enthalpy at 298.15 K (kcal/mol): -1674.045292367
Atomization free energy at 298.15 K (kcal/mol): -1539.814214668