Molecule SMILES: O=C1CNCCC2OC12
Rotational constants A, B, C (GHz): 2.12195, 1.94745, 1.17445
Dipole moment mu (Debye): 4.7244
Isotropic polarizability alpha (Bohr^3): 71.31
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 1053.2936
Zero-point vibrational energy (Hartree): 0.148904
Internal energy at 0 K (Hartree): -439.065605
Internal energy at 298.15 K (Hartree): -439.057762
Enthalpy at 298.15 K (Hartree): -439.056817
Free energy at 298.15 K (Hartree): -439.098164
Heat capacity at 298.15 K (cal/mol K): 30.102
Atomization energy at 0 K (kcal/mol): -1737.884292973
Atomization energy at 298.15 K (kcal/mol): -1748.960454332
Atomization enthalpy at 298.15 K (kcal/mol): -1759.035738836
Atomization free energy at 298.15 K (kcal/mol): -1615.181810622