Molecule SMILES: OCC1(O)CC2NC12
Rotational constants A, B, C (GHz): 3.81374, 1.64036, 1.50466
Dipole moment mu (Debye): 1.0863
Isotropic polarizability alpha (Bohr^3): 63.89
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.2905
Electronic spatial extent r2 (Bohr^2): 893.9988
Zero-point vibrational energy (Hartree): 0.141994
Internal energy at 0 K (Hartree): -400.940146
Internal energy at 298.15 K (Hartree): -400.932409
Enthalpy at 298.15 K (Hartree): -400.931464
Free energy at 298.15 K (Hartree): -400.971859
Heat capacity at 298.15 K (cal/mol K): 29.861
Atomization energy at 0 K (kcal/mol): -1563.0056922901
Atomization energy at 298.15 K (kcal/mol): -1573.25918935
Atomization enthalpy at 298.15 K (kcal/mol): -1582.742105358
Atomization free energy at 298.15 K (kcal/mol): -1448.89945573