Molecule SMILES: O=C1NC2CC2C2OC12
Rotational constants A, B, C (GHz): 2.87352, 1.79595, 1.28145
Dipole moment mu (Debye): 4.261
Isotropic polarizability alpha (Bohr^3): 68.58
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 960.7712
Zero-point vibrational energy (Hartree): 0.12671
Internal energy at 0 K (Hartree): -437.888931
Internal energy at 298.15 K (Hartree): -437.882043
Enthalpy at 298.15 K (Hartree): -437.881099
Free energy at 298.15 K (Hartree): -437.92025
Heat capacity at 298.15 K (cal/mol K): 27.469
Atomization energy at 0 K (kcal/mol): -1627.3623878211
Atomization energy at 298.15 K (kcal/mol): -1637.2607147871
Atomization enthalpy at 298.15 K (kcal/mol): -1646.15063479
Atomization free energy at 298.15 K (kcal/mol): -1517.2527560821