Molecule SMILES: N=C1OC2C3OC3CC12
Rotational constants A, B, C (GHz): 3.12454, 1.67184, 1.4803
Dipole moment mu (Debye): 3.7582
Isotropic polarizability alpha (Bohr^3): 68.2
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 919.264
Zero-point vibrational energy (Hartree): 0.126383
Internal energy at 0 K (Hartree): -437.872093
Internal energy at 298.15 K (Hartree): -437.865484
Enthalpy at 298.15 K (Hartree): -437.86454
Free energy at 298.15 K (Hartree): -437.903171
Heat capacity at 298.15 K (cal/mol K): 26.363
Atomization energy at 0 K (kcal/mol): -1616.796391279
Atomization energy at 298.15 K (kcal/mol): -1626.869793256
Atomization enthalpy at 298.15 K (kcal/mol): -1635.759713259
Atomization free energy at 298.15 K (kcal/mol): -1506.535529871