Molecule SMILES: O=CN1CC2OCC=C12
Rotational constants A, B, C (GHz): 4.61923, 1.11153, 0.94518
Dipole moment mu (Debye): 2.8034
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1193.135
Zero-point vibrational energy (Hartree): 0.125019
Internal energy at 0 K (Hartree): -437.861414
Internal energy at 298.15 K (Hartree): -437.853888
Enthalpy at 298.15 K (Hartree): -437.852943
Free energy at 298.15 K (Hartree): -437.893915
Heat capacity at 298.15 K (cal/mol K): 27.885
Atomization energy at 0 K (kcal/mol): -1610.0952226681
Atomization energy at 298.15 K (kcal/mol): -1619.593198892
Atomization enthalpy at 298.15 K (kcal/mol): -1628.482491386
Atomization free energy at 298.15 K (kcal/mol): -1500.727306567