Molecule SMILES: O=C1CC2OCCC2N1
Rotational constants A, B, C (GHz): 3.22512, 1.41186, 1.21805
Dipole moment mu (Debye): 3.8996
Isotropic polarizability alpha (Bohr^3): 71.37
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1052.8946
Zero-point vibrational energy (Hartree): 0.150873
Internal energy at 0 K (Hartree): -439.143495
Internal energy at 298.15 K (Hartree): -439.136095
Enthalpy at 298.15 K (Hartree): -439.135151
Free energy at 298.15 K (Hartree): -439.175982
Heat capacity at 298.15 K (cal/mol K): 28.606
Atomization energy at 0 K (kcal/mol): -1786.760968983
Atomization energy at 298.15 K (kcal/mol): -1798.1151168291
Atomization enthalpy at 298.15 K (kcal/mol): -1808.191028842
Atomization free energy at 298.15 K (kcal/mol): -1664.013305984