Molecule SMILES: CC1CC(=N)OC(C)O1
Rotational constants A, B, C (GHz): 1.92594, 1.72229, 0.95709
Dipole moment mu (Debye): 2.3528
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1255.3928
Zero-point vibrational energy (Hartree): 0.170684
Internal energy at 0 K (Hartree): -440.318552
Internal energy at 298.15 K (Hartree): -440.309551
Enthalpy at 298.15 K (Hartree): -440.308607
Free energy at 298.15 K (Hartree): -440.352185
Heat capacity at 298.15 K (cal/mol K): 33.997
Atomization energy at 0 K (kcal/mol): -1896.2681920821
Atomization energy at 298.15 K (kcal/mol): -1908.394803507
Atomization enthalpy at 298.15 K (kcal/mol): -1919.65670753
Atomization free energy at 298.15 K (kcal/mol): -1760.8686926251