Molecule SMILES: ON=C1C2NC1C1OC21
Rotational constants A, B, C (GHz): 3.10245, 1.5456, 1.35287
Dipole moment mu (Debye): 2.1382
Isotropic polarizability alpha (Bohr^3): 67.68
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 957.5636
Zero-point vibrational energy (Hartree): 0.113326
Internal energy at 0 K (Hartree): -453.812825
Internal energy at 298.15 K (Hartree): -453.805967
Enthalpy at 298.15 K (Hartree): -453.805023
Free energy at 298.15 K (Hartree): -453.844061
Heat capacity at 298.15 K (cal/mol K): 27.35
Atomization energy at 0 K (kcal/mol): -1431.001016523
Atomization energy at 298.15 K (kcal/mol): -1440.028988506
Atomization enthalpy at 298.15 K (kcal/mol): -1448.325912504
Atomization free energy at 298.15 K (kcal/mol): -1327.216675504