Molecule SMILES: CC(=N)OCC1(C)CO1
Rotational constants A, B, C (GHz): 3.57453, 0.84663, 0.78476
Dipole moment mu (Debye): 1.6116
Isotropic polarizability alpha (Bohr^3): 77.39
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 1541.0031
Zero-point vibrational energy (Hartree): 0.168226
Internal energy at 0 K (Hartree): -440.279565
Internal energy at 298.15 K (Hartree): -440.269438
Enthalpy at 298.15 K (Hartree): -440.268493
Free energy at 298.15 K (Hartree): -440.3157
Heat capacity at 298.15 K (cal/mol K): 36.006
Atomization energy at 0 K (kcal/mol): -1871.803498699
Atomization energy at 298.15 K (kcal/mol): -1883.22353499
Atomization enthalpy at 298.15 K (kcal/mol): -1894.484811504
Atomization free energy at 298.15 K (kcal/mol): -1737.97402676