Molecule SMILES: CC1COC(=N1)N1CC1
Rotational constants A, B, C (GHz): 4.11241, 1.0905, 0.9297
Dipole moment mu (Debye): 1.4373
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.041
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 1301.0806
Zero-point vibrational energy (Hartree): 0.160321
Internal energy at 0 K (Hartree): -419.201751
Internal energy at 298.15 K (Hartree): -419.193181
Enthalpy at 298.15 K (Hartree): -419.192237
Free energy at 298.15 K (Hartree): -419.236008
Heat capacity at 298.15 K (cal/mol K): 31.187
Atomization energy at 0 K (kcal/mol): -1811.046194792
Atomization energy at 298.15 K (kcal/mol): -1822.554709852
Atomization enthalpy at 298.15 K (kcal/mol): -1833.22361787
Atomization free energy at 298.15 K (kcal/mol): -1682.6716585901