Molecule SMILES: C1OC1C12COC1CN2
Rotational constants A, B, C (GHz): 3.24439, 1.36349, 1.16669
Dipole moment mu (Debye): 2.2563
Isotropic polarizability alpha (Bohr^3): 71.4
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0513
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 1087.3912
Zero-point vibrational energy (Hartree): 0.148158
Internal energy at 0 K (Hartree): -439.004128
Internal energy at 298.15 K (Hartree): -438.996372
Enthalpy at 298.15 K (Hartree): -438.995428
Free energy at 298.15 K (Hartree): -439.036818
Heat capacity at 298.15 K (cal/mol K): 29.465
Atomization energy at 0 K (kcal/mol): -1699.3069221801
Atomization energy at 298.15 K (kcal/mol): -1710.437676822
Atomization enthalpy at 298.15 K (kcal/mol): -1720.513588835
Atomization free energy at 298.15 K (kcal/mol): -1576.686643508