Molecule SMILES: C1CNC(=O)CCOC1
Rotational constants A, B, C (GHz): 2.22167, 1.60488, 1.12813
Dipole moment mu (Debye): 2.8595
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 1133.0745
Zero-point vibrational energy (Hartree): 0.173889
Internal energy at 0 K (Hartree): -440.319418
Internal energy at 298.15 K (Hartree): -440.311194
Enthalpy at 298.15 K (Hartree): -440.31025
Free energy at 298.15 K (Hartree): -440.35222
Heat capacity at 298.15 K (cal/mol K): 31.976
Atomization energy at 0 K (kcal/mol): -1896.8116148761
Atomization energy at 298.15 K (kcal/mol): -1909.425800794
Atomization enthalpy at 298.15 K (kcal/mol): -1920.687704817
Atomization free energy at 298.15 K (kcal/mol): -1760.89065544