Molecule SMILES: CC1COC(=N)CCO1
Rotational constants A, B, C (GHz): 3.07536, 1.25737, 0.96426
Dipole moment mu (Debye): 2.5186
Isotropic polarizability alpha (Bohr^3): 77.48
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 1247.0097
Zero-point vibrational energy (Hartree): 0.171918
Internal energy at 0 K (Hartree): -440.299482
Internal energy at 298.15 K (Hartree): -440.290855
Enthalpy at 298.15 K (Hartree): -440.289911
Free energy at 298.15 K (Hartree): -440.332862
Heat capacity at 298.15 K (cal/mol K): 32.951
Atomization energy at 0 K (kcal/mol): -1884.3015954521
Atomization energy at 298.15 K (kcal/mol): -1896.662895243
Atomization enthalpy at 298.15 K (kcal/mol): -1907.924799266
Atomization free energy at 298.15 K (kcal/mol): -1748.743336218