Molecule SMILES: O=C1NCCC11CCO1
Rotational constants A, B, C (GHz): 2.70718, 1.64057, 1.25031
Dipole moment mu (Debye): 3.3542
Isotropic polarizability alpha (Bohr^3): 71.98
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 1039.0524
Zero-point vibrational energy (Hartree): 0.149533
Internal energy at 0 K (Hartree): -439.113662
Internal energy at 298.15 K (Hartree): -439.105677
Enthalpy at 298.15 K (Hartree): -439.104732
Free energy at 298.15 K (Hartree): -439.146673
Heat capacity at 298.15 K (cal/mol K): 29.886
Atomization energy at 0 K (kcal/mol): -1768.040492986
Atomization energy at 298.15 K (kcal/mol): -1779.027548067
Atomization enthalpy at 298.15 K (kcal/mol): -1789.102832571
Atomization free energy at 298.15 K (kcal/mol): -1645.621644703