Molecule SMILES: O=C1OCCC2CC1N2
Rotational constants A, B, C (GHz): 2.62003, 1.79743, 1.31435
Dipole moment mu (Debye): 4.7521
Isotropic polarizability alpha (Bohr^3): 71.17
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 989.5234
Zero-point vibrational energy (Hartree): 0.150909
Internal energy at 0 K (Hartree): -439.091816
Internal energy at 298.15 K (Hartree): -439.084621
Enthalpy at 298.15 K (Hartree): -439.083677
Free energy at 298.15 K (Hartree): -439.123428
Heat capacity at 298.15 K (cal/mol K): 28.604
Atomization energy at 0 K (kcal/mol): -1754.3319313721
Atomization energy at 298.15 K (kcal/mol): -1765.8147185631
Atomization enthalpy at 298.15 K (kcal/mol): -1775.890630576
Atomization free energy at 298.15 K (kcal/mol): -1631.035197998