Molecule SMILES: OC12CC1OC(=N)C=C2
Rotational constants A, B, C (GHz): 3.69813, 1.35916, 1.13618
Dipole moment mu (Debye): 4.6168
Isotropic polarizability alpha (Bohr^3): 74.02
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.1967
Electronic spatial extent r2 (Bohr^2): 1060.1874
Zero-point vibrational energy (Hartree): 0.124661
Internal energy at 0 K (Hartree): -437.876969
Internal energy at 298.15 K (Hartree): -437.869363
Enthalpy at 298.15 K (Hartree): -437.868419
Free energy at 298.15 K (Hartree): -437.908939
Heat capacity at 298.15 K (cal/mol K): 29.928
Atomization energy at 0 K (kcal/mol): -1619.856125163
Atomization energy at 298.15 K (kcal/mol): -1629.303900667
Atomization enthalpy at 298.15 K (kcal/mol): -1638.19382067
Atomization free energy at 298.15 K (kcal/mol): -1510.155001783