Molecule SMILES: CC1(COCOC=N1)C
Rotational constants A, B, C (GHz): 2.63222, 1.48686, 1.22539
Dipole moment mu (Debye): 1.3041
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1107.1237
Zero-point vibrational energy (Hartree): 0.171233
Internal energy at 0 K (Hartree): -440.292579
Internal energy at 298.15 K (Hartree): -440.283861
Enthalpy at 298.15 K (Hartree): -440.282917
Free energy at 298.15 K (Hartree): -440.325612
Heat capacity at 298.15 K (cal/mol K): 33.543
Atomization energy at 0 K (kcal/mol): -1879.9699008251
Atomization energy at 298.15 K (kcal/mol): -1892.274097297
Atomization enthalpy at 298.15 K (kcal/mol): -1903.5360013201
Atomization free energy at 298.15 K (kcal/mol): -1744.193895968