Molecule SMILES: CCOC(=N)C1(C)CO1
Rotational constants A, B, C (GHz): 3.05515, 0.97456, 0.87995
Dipole moment mu (Debye): 1.5324
Isotropic polarizability alpha (Bohr^3): 77.08
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1436.4983
Zero-point vibrational energy (Hartree): 0.168367
Internal energy at 0 K (Hartree): -440.274865
Internal energy at 298.15 K (Hartree): -440.264742
Enthalpy at 298.15 K (Hartree): -440.263798
Free energy at 298.15 K (Hartree): -440.310863
Heat capacity at 298.15 K (cal/mol K): 36.061
Atomization energy at 0 K (kcal/mol): -1868.854206399
Atomization energy at 298.15 K (kcal/mol): -1880.2767527261
Atomization enthalpy at 298.15 K (kcal/mol): -1891.538656749
Atomization free energy at 298.15 K (kcal/mol): -1734.938765727