Molecule SMILES: O=C1NCCC2COC12
Rotational constants A, B, C (GHz): 2.32621, 1.90164, 1.14733
Dipole moment mu (Debye): 5.3834
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1054.2762
Zero-point vibrational energy (Hartree): 0.150633
Internal energy at 0 K (Hartree): -439.104019
Internal energy at 298.15 K (Hartree): -439.09643
Enthalpy at 298.15 K (Hartree): -439.095485
Free energy at 298.15 K (Hartree): -439.136583
Heat capacity at 298.15 K (cal/mol K): 28.937
Atomization energy at 0 K (kcal/mol): -1761.989423699
Atomization energy at 298.15 K (kcal/mol): -1773.2249723441
Atomization enthalpy at 298.15 K (kcal/mol): -1783.300256848
Atomization free energy at 298.15 K (kcal/mol): -1639.290078893