Molecule SMILES: O=C1NCC2CCC2O1
Rotational constants A, B, C (GHz): 3.06622, 1.52998, 1.26606
Dipole moment mu (Debye): 4.7935
Isotropic polarizability alpha (Bohr^3): 71.04
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0463
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 1025.7895
Zero-point vibrational energy (Hartree): 0.150957
Internal energy at 0 K (Hartree): -439.125919
Internal energy at 298.15 K (Hartree): -439.11855
Enthalpy at 298.15 K (Hartree): -439.117606
Free energy at 298.15 K (Hartree): -439.158137
Heat capacity at 298.15 K (cal/mol K): 28.654
Atomization energy at 0 K (kcal/mol): -1775.7318707991
Atomization energy at 298.15 K (kcal/mol): -1787.105471424
Atomization enthalpy at 298.15 K (kcal/mol): -1797.181383437
Atomization free energy at 298.15 K (kcal/mol): -1652.8154078791