Molecule SMILES: O=C1OCC2CCC1N2
Rotational constants A, B, C (GHz): 2.6461, 1.80593, 1.44444
Dipole moment mu (Debye): 4.9453
Isotropic polarizability alpha (Bohr^3): 70.39
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 954.0445
Zero-point vibrational energy (Hartree): 0.151878
Internal energy at 0 K (Hartree): -439.126277
Internal energy at 298.15 K (Hartree): -439.119213
Enthalpy at 298.15 K (Hartree): -439.118268
Free energy at 298.15 K (Hartree): -439.157965
Heat capacity at 298.15 K (cal/mol K): 27.824
Atomization energy at 0 K (kcal/mol): -1775.9565190211
Atomization energy at 298.15 K (kcal/mol): -1787.521509891
Atomization enthalpy at 298.15 K (kcal/mol): -1797.596794395
Atomization free energy at 298.15 K (kcal/mol): -1652.707476331