Molecule SMILES: ON=C1C2C3C(O)C1N23
Rotational constants A, B, C (GHz): 2.83997, 1.55075, 1.21584
Dipole moment mu (Debye): 0.9616
Isotropic polarizability alpha (Bohr^3): 68.64
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1007.2238
Zero-point vibrational energy (Hartree): 0.112722
Internal energy at 0 K (Hartree): -453.829153
Internal energy at 298.15 K (Hartree): -453.821738
Enthalpy at 298.15 K (Hartree): -453.820794
Free energy at 298.15 K (Hartree): -453.861038
Heat capacity at 298.15 K (cal/mol K): 28.751
Atomization energy at 0 K (kcal/mol): -1441.2469834751
Atomization energy at 298.15 K (kcal/mol): -1449.925432945
Atomization enthalpy at 298.15 K (kcal/mol): -1458.222356943
Atomization free energy at 298.15 K (kcal/mol): -1337.8698957971