Molecule SMILES: O=C1C2CCOCC1N2
Rotational constants A, B, C (GHz): 2.34024, 1.76163, 1.54048
Dipole moment mu (Debye): 2.6715
Isotropic polarizability alpha (Bohr^3): 71.63
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 962.5455
Zero-point vibrational energy (Hartree): 0.150055
Internal energy at 0 K (Hartree): -439.075846
Internal energy at 298.15 K (Hartree): -439.068541
Enthalpy at 298.15 K (Hartree): -439.067597
Free energy at 298.15 K (Hartree): -439.107432
Heat capacity at 298.15 K (cal/mol K): 29.009
Atomization energy at 0 K (kcal/mol): -1744.3106126421
Atomization energy at 298.15 K (kcal/mol): -1755.724373843
Atomization enthalpy at 298.15 K (kcal/mol): -1765.800285856
Atomization free energy at 298.15 K (kcal/mol): -1620.9975640341