Molecule SMILES: O=C1OC=NCC11CO1
Rotational constants A, B, C (GHz): 2.61392, 1.90122, 1.24256
Dipole moment mu (Debye): 2.4223
Isotropic polarizability alpha (Bohr^3): 62.62
HOMO energy (Hartree): -0.2756
LUMO energy (Hartree): -0.044
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 952.2426
Zero-point vibrational energy (Hartree): 0.101284
Internal energy at 0 K (Hartree): -473.833824
Internal energy at 298.15 K (Hartree): -473.826621
Enthalpy at 298.15 K (Hartree): -473.825677
Free energy at 298.15 K (Hartree): -473.865945
Heat capacity at 298.15 K (cal/mol K): 26.653
Atomization energy at 0 K (kcal/mol): -1456.449016509
Atomization energy at 298.15 K (kcal/mol): -1464.3719451431
Atomization enthalpy at 298.15 K (kcal/mol): -1472.075873136
Atomization free energy at 298.15 K (kcal/mol): -1359.9575850881