Molecule SMILES: CC1OCC1CNC=O
Rotational constants A, B, C (GHz): 3.2588, 0.88854, 0.79982
Dipole moment mu (Debye): 2.4354
Isotropic polarizability alpha (Bohr^3): 76.13
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1477.5326
Zero-point vibrational energy (Hartree): 0.1703
Internal energy at 0 K (Hartree): -440.292108
Internal energy at 298.15 K (Hartree): -440.282329
Enthalpy at 298.15 K (Hartree): -440.281385
Free energy at 298.15 K (Hartree): -440.328434
Heat capacity at 298.15 K (cal/mol K): 34.243
Atomization energy at 0 K (kcal/mol): -1879.6743440861
Atomization energy at 298.15 K (kcal/mol): -1891.312753509
Atomization enthalpy at 298.15 K (kcal/mol): -1902.574657532
Atomization free energy at 298.15 K (kcal/mol): -1745.9647263661