Molecule SMILES: CC1CNC(=O)COC1
Rotational constants A, B, C (GHz): 3.06366, 1.21397, 0.92508
Dipole moment mu (Debye): 4.4378
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 1277.4642
Zero-point vibrational energy (Hartree): 0.17254
Internal energy at 0 K (Hartree): -440.319529
Internal energy at 298.15 K (Hartree): -440.310798
Enthalpy at 298.15 K (Hartree): -440.309854
Free energy at 298.15 K (Hartree): -440.352932
Heat capacity at 298.15 K (cal/mol K): 33.172
Atomization energy at 0 K (kcal/mol): -1896.881268375
Atomization energy at 298.15 K (kcal/mol): -1909.17730723
Atomization enthalpy at 298.15 K (kcal/mol): -1920.439211253
Atomization free energy at 298.15 K (kcal/mol): -1761.337441848