Molecule SMILES: CC1CCNC(=O)OC1
Rotational constants A, B, C (GHz): 3.14264, 1.21236, 0.93398
Dipole moment mu (Debye): 4.6852
Isotropic polarizability alpha (Bohr^3): 75.9
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0397
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 1271.2326
Zero-point vibrational energy (Hartree): 0.173105
Internal energy at 0 K (Hartree): -440.33855
Internal energy at 298.15 K (Hartree): -440.329928
Enthalpy at 298.15 K (Hartree): -440.328984
Free energy at 298.15 K (Hartree): -440.371888
Heat capacity at 298.15 K (cal/mol K): 32.795
Atomization energy at 0 K (kcal/mol): -1908.817117064
Atomization energy at 298.15 K (kcal/mol): -1921.1815544001
Atomization enthalpy at 298.15 K (kcal/mol): -1932.443458423
Atomization free energy at 298.15 K (kcal/mol): -1773.232502452