Molecule SMILES: C1CNCC(=O)OC1
Rotational constants A, B, C (GHz): 3.34955, 1.90034, 1.35607
Dipole moment mu (Debye): 4.307
Isotropic polarizability alpha (Bohr^3): 64.18
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 910.3161
Zero-point vibrational energy (Hartree): 0.144424
Internal energy at 0 K (Hartree): -401.019613
Internal energy at 298.15 K (Hartree): -401.012227
Enthalpy at 298.15 K (Hartree): -401.011283
Free energy at 298.15 K (Hartree): -401.051547
Heat capacity at 298.15 K (cal/mol K): 27.644
Atomization energy at 0 K (kcal/mol): -1612.871949993
Atomization energy at 298.15 K (kcal/mol): -1623.345702712
Atomization enthalpy at 298.15 K (kcal/mol): -1632.829246229
Atomization free energy at 298.15 K (kcal/mol): -1498.9043929221