Molecule SMILES: OC1(COC=N)CC1
Rotational constants A, B, C (GHz): 3.76938, 1.55448, 1.32984
Dipole moment mu (Debye): 2.5735
Isotropic polarizability alpha (Bohr^3): 65.85
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 960.698
Zero-point vibrational energy (Hartree): 0.141929
Internal energy at 0 K (Hartree): -400.985038
Internal energy at 298.15 K (Hartree): -400.977147
Enthalpy at 298.15 K (Hartree): -400.976203
Free energy at 298.15 K (Hartree): -401.017408
Heat capacity at 298.15 K (cal/mol K): 29.755
Atomization energy at 0 K (kcal/mol): -1591.175826318
Atomization energy at 298.15 K (kcal/mol): -1601.332686992
Atomization enthalpy at 298.15 K (kcal/mol): -1610.816230509
Atomization free energy at 298.15 K (kcal/mol): -1477.481863171