Molecule SMILES: CC1OCC11NCC1=O
Rotational constants A, B, C (GHz): 2.59777, 1.37283, 1.21426
Dipole moment mu (Debye): 2.848
Isotropic polarizability alpha (Bohr^3): 72.64
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1110.937
Zero-point vibrational energy (Hartree): 0.146405
Internal energy at 0 K (Hartree): -439.057985
Internal energy at 298.15 K (Hartree): -439.049298
Enthalpy at 298.15 K (Hartree): -439.048354
Free energy at 298.15 K (Hartree): -439.09187
Heat capacity at 298.15 K (cal/mol K): 31.737
Atomization energy at 0 K (kcal/mol): -1733.102674393
Atomization energy at 298.15 K (kcal/mol): -1743.649218156
Atomization enthalpy at 298.15 K (kcal/mol): -1753.725130169
Atomization free energy at 298.15 K (kcal/mol): -1611.2322689761