Molecule SMILES: O=C1NCCC2CC2O1
Rotational constants A, B, C (GHz): 2.69062, 1.64469, 1.22348
Dipole moment mu (Debye): 4.913
Isotropic polarizability alpha (Bohr^3): 71.79
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0515
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 1038.1715
Zero-point vibrational energy (Hartree): 0.150349
Internal energy at 0 K (Hartree): -439.103706
Internal energy at 298.15 K (Hartree): -439.095989
Enthalpy at 298.15 K (Hartree): -439.095045
Free energy at 298.15 K (Hartree): -439.136267
Heat capacity at 298.15 K (cal/mol K): 29.762
Atomization energy at 0 K (kcal/mol): -1761.793013382
Atomization energy at 298.15 K (kcal/mol): -1772.948240875
Atomization enthalpy at 298.15 K (kcal/mol): -1783.024152888
Atomization free energy at 298.15 K (kcal/mol): -1639.091786049