Molecule SMILES: CC(=N)OC1(CO)CC1
Rotational constants A, B, C (GHz): 2.28035, 1.24184, 1.05293
Dipole moment mu (Debye): 2.606
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 1269.652
Zero-point vibrational energy (Hartree): 0.168603
Internal energy at 0 K (Hartree): -440.274584
Internal energy at 298.15 K (Hartree): -440.264527
Enthalpy at 298.15 K (Hartree): -440.263583
Free energy at 298.15 K (Hartree): -440.309998
Heat capacity at 298.15 K (cal/mol K): 36.54
Atomization energy at 0 K (kcal/mol): -1868.67787637
Atomization energy at 298.15 K (kcal/mol): -1880.141838291
Atomization enthalpy at 298.15 K (kcal/mol): -1891.403742314
Atomization free energy at 298.15 K (kcal/mol): -1734.395970442