Molecule SMILES: CC(=NC1COC1)OC
Rotational constants A, B, C (GHz): 3.20774, 0.8783, 0.77344
Dipole moment mu (Debye): 2.4924
Isotropic polarizability alpha (Bohr^3): 79.36
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 1527.4585
Zero-point vibrational energy (Hartree): 0.169143
Internal energy at 0 K (Hartree): -440.26419
Internal energy at 298.15 K (Hartree): -440.254157
Enthalpy at 298.15 K (Hartree): -440.253213
Free energy at 298.15 K (Hartree): -440.301088
Heat capacity at 298.15 K (cal/mol K): 34.52
Atomization energy at 0 K (kcal/mol): -1862.155547824
Atomization energy at 298.15 K (kcal/mol): -1873.634569961
Atomization enthalpy at 298.15 K (kcal/mol): -1884.896473984
Atomization free energy at 298.15 K (kcal/mol): -1728.804865252