Molecule SMILES: CN1C2C3OC3C2C1=O
Rotational constants A, B, C (GHz): 2.74157, 1.7901, 1.43864
Dipole moment mu (Debye): 4.3566
Isotropic polarizability alpha (Bohr^3): 68.63
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 937.0645
Zero-point vibrational energy (Hartree): 0.124277
Internal energy at 0 K (Hartree): -437.84686
Internal energy at 298.15 K (Hartree): -437.83938
Enthalpy at 298.15 K (Hartree): -437.838436
Free energy at 298.15 K (Hartree): -437.878972
Heat capacity at 298.15 K (cal/mol K): 28.124
Atomization energy at 0 K (kcal/mol): -1600.962456682
Atomization energy at 298.15 K (kcal/mol): -1610.48929832
Atomization enthalpy at 298.15 K (kcal/mol): -1619.379218323
Atomization free energy at 298.15 K (kcal/mol): -1491.35043958