Molecule SMILES: O=C1OCC2CCNC12
Rotational constants A, B, C (GHz): 2.77473, 1.67024, 1.22524
Dipole moment mu (Debye): 5.391
Isotropic polarizability alpha (Bohr^3): 70.18
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 1026.3047
Zero-point vibrational energy (Hartree): 0.151529
Internal energy at 0 K (Hartree): -439.128963
Internal energy at 298.15 K (Hartree): -439.121581
Enthalpy at 298.15 K (Hartree): -439.120637
Free energy at 298.15 K (Hartree): -439.161966
Heat capacity at 298.15 K (cal/mol K): 28.069
Atomization energy at 0 K (kcal/mol): -1777.6420081951
Atomization energy at 298.15 K (kcal/mol): -1789.007451203
Atomization enthalpy at 298.15 K (kcal/mol): -1799.083363216
Atomization free energy at 298.15 K (kcal/mol): -1655.21813984