Molecule SMILES: C1CCNC(=O)OCC1
Rotational constants A, B, C (GHz): 2.19139, 1.74384, 1.15702
Dipole moment mu (Debye): 3.591
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0429
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 1110.6059
Zero-point vibrational energy (Hartree): 0.17394
Internal energy at 0 K (Hartree): -440.335718
Internal energy at 298.15 K (Hartree): -440.327458
Enthalpy at 298.15 K (Hartree): -440.326514
Free energy at 298.15 K (Hartree): -440.368553
Heat capacity at 298.15 K (cal/mol K): 31.965
Atomization energy at 0 K (kcal/mol): -1907.040011576
Atomization energy at 298.15 K (kcal/mol): -1919.63160717
Atomization enthalpy at 298.15 K (kcal/mol): -1930.893511193
Atomization free energy at 298.15 K (kcal/mol): -1771.1397599371