Molecule SMILES: OCC1C2CNC(=O)C12
Rotational constants A, B, C (GHz): 2.22584, 1.67861, 1.25635
Dipole moment mu (Debye): 4.3547
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1050.7781
Zero-point vibrational energy (Hartree): 0.149898
Internal energy at 0 K (Hartree): -439.109732
Internal energy at 298.15 K (Hartree): -439.101617
Enthalpy at 298.15 K (Hartree): -439.100673
Free energy at 298.15 K (Hartree): -439.142878
Heat capacity at 298.15 K (cal/mol K): 30.805
Atomization energy at 0 K (kcal/mol): -1765.5743826161
Atomization energy at 298.15 K (kcal/mol): -1776.479861527
Atomization enthalpy at 298.15 K (kcal/mol): -1786.55577354
Atomization free energy at 298.15 K (kcal/mol): -1643.2402480481