Molecule SMILES: COC12CN(C)C1C2O
Rotational constants A, B, C (GHz): 2.91981, 1.26612, 1.07754
Dipole moment mu (Debye): 1.4564
Isotropic polarizability alpha (Bohr^3): 76.37
HOMO energy (Hartree): -0.1976
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1209.2589
Zero-point vibrational energy (Hartree): 0.168837
Internal energy at 0 K (Hartree): -440.209761
Internal energy at 298.15 K (Hartree): -440.200204
Enthalpy at 298.15 K (Hartree): -440.199259
Free energy at 298.15 K (Hartree): -440.243932
Heat capacity at 298.15 K (cal/mol K): 35.268
Atomization energy at 0 K (kcal/mol): -1828.0008604631
Atomization energy at 298.15 K (kcal/mol): -1839.7785768841
Atomization enthalpy at 298.15 K (kcal/mol): -1851.039853398
Atomization free energy at 298.15 K (kcal/mol): -1692.938960848