Molecule SMILES: O=C1OC2CCCNC12
Rotational constants A, B, C (GHz): 2.54556, 1.69584, 1.38982
Dipole moment mu (Debye): 4.7692
Isotropic polarizability alpha (Bohr^3): 69.94
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 990.6545
Zero-point vibrational energy (Hartree): 0.150864
Internal energy at 0 K (Hartree): -439.112406
Internal energy at 298.15 K (Hartree): -439.104886
Enthalpy at 298.15 K (Hartree): -439.103942
Free energy at 298.15 K (Hartree): -439.144888
Heat capacity at 298.15 K (cal/mol K): 28.875
Atomization energy at 0 K (kcal/mol): -1767.2523416821
Atomization energy at 298.15 K (kcal/mol): -1778.5311884481
Atomization enthalpy at 298.15 K (kcal/mol): -1788.607100461
Atomization free energy at 298.15 K (kcal/mol): -1644.501541138