Molecule SMILES: COC(CC1CO1)=NC
Rotational constants A, B, C (GHz): 3.17864, 0.88442, 0.7603
Dipole moment mu (Debye): 2.2543
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1556.7946
Zero-point vibrational energy (Hartree): 0.167815
Internal energy at 0 K (Hartree): -440.247986
Internal energy at 298.15 K (Hartree): -440.237495
Enthalpy at 298.15 K (Hartree): -440.23655
Free energy at 298.15 K (Hartree): -440.285037
Heat capacity at 298.15 K (cal/mol K): 35.818
Atomization energy at 0 K (kcal/mol): -1851.9873919881
Atomization energy at 298.15 K (kcal/mol): -1863.1790150031
Atomization enthalpy at 298.15 K (kcal/mol): -1874.440291517
Atomization free energy at 298.15 K (kcal/mol): -1718.7327182931