Molecule SMILES: OCC12NC3C1C2C3=O
Rotational constants A, B, C (GHz): 3.55352, 1.24185, 1.16071
Dipole moment mu (Debye): 4.1527
Isotropic polarizability alpha (Bohr^3): 68.72
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1079.4824
Zero-point vibrational energy (Hartree): 0.124349
Internal energy at 0 K (Hartree): -437.817604
Internal energy at 298.15 K (Hartree): -437.80996
Enthalpy at 298.15 K (Hartree): -437.809016
Free energy at 298.15 K (Hartree): -437.850088
Heat capacity at 298.15 K (cal/mol K): 29.202
Atomization energy at 0 K (kcal/mol): -1582.6040533781
Atomization energy at 298.15 K (kcal/mol): -1592.0279835401
Atomization enthalpy at 298.15 K (kcal/mol): -1600.917903543
Atomization free energy at 298.15 K (kcal/mol): -1473.2254696241